4-amino-N-[5-(2-hydroxyethyl)-4-methylpyrimidin-2-yl]benzenesulfonamide 5433-65-8

Details:

【Name】
4-amino-N-[5-(2-hydroxyethyl)-4-methylpyrimidin-2-yl]benzenesulfonamide
【Iupac name】
4-amino-N-[5-(2-hydroxyethyl)-4-methylpyrimidin-2-yl]benzenesulfonamide
【CAS Registry number】
5433-65-8
【Synonyms】
4-amino-n-[5-(2-hydroxyethyl)-4-methylpyrimidin-2-yl]benzenesulfonamide
5433-65-8
NSC7422
AC1L5BB5
AC1Q6VZ1
NSC-7422
AR-1G0912
【Molecular Formula】
C13H16N4O3S (Products with the same molecular formula)
【Molecular Weight】
308.3561
【Inchi】
InChI=1/C13H16N4O3S/c1-9-10(6-7-18)8-15-13(16-9)17-21(19,20)12-4-2-11(14)3-5-12/h2-5,8,18H,6-7,14H2,1H3,(H,15,16,17)
【Canonical SMILES】
CC1=NC(=NC=C1CCO)NS(=O)(=O)C2=CC=C(C=C2)N
【MOL File】
5433-65-8.mol
Chemical and Physical Properties
【Density】
1.441g/cm3
【Boiling Point】
592°C at 760 mmHg
【Refractive Index】
1.655
【Flash Point】
311.8°C
【Computed Properties】
Molecular Weight:308.35614 [g/mol]
Molecular Formula:C13H16N4O3S
XLogP3:-0.3
H-Bond Donor:3
H-Bond Acceptor:4
Rotatable Bond Count:5
Tautomer Count:6
Exact Mass:308.094311
MonoIsotopic Mass:308.094311
Topological Polar Surface Area:127
Heavy Atom Count:21
Formal Charge:0
Complexity:418
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:4
Feature 3D Donor Count:3
Feature 3D Cation Count:1
Feature 3D Ring Count:2
Effective Rotor Count:5
Conformer Sampling RMSD:0.8
CID Conformer Count:60