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7006-82-8 | N-[4-[(4,6-DIMETHYLPYRIMIDIN-2-YL)SULFAMOYL]PHENYL]-3,5-DINITRO-4-(PROPAN-2-YLAMINO)BENZAMIDE
CAS No: 7006-82-8 Catalog No: AG005G9G MDL No:
Product Description
Catalog Number:
AG005G9G
Chemical Name:
N-[4-[(4,6-DIMETHYLPYRIMIDIN-2-YL)SULFAMOYL]PHENYL]-3,5-DINITRO-4-(PROPAN-2-YLAMINO)BENZAMIDE
CAS Number:
7006-82-8
Molecular Formula:
C22H23N7O7S
Molecular Weight:
529.5257
IUPAC Name:
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3,5-dinitro-4-(propan-2-ylamino)benzamide
InChI:
InChI=1S/C22H23N7O7S/c1-12(2)23-20-18(28(31)32)10-15(11-19(20)29(33)34)21(30)26-16-5-7-17(8-6-16)37(35,36)27-22-24-13(3)9-14(4)25-22/h5-12,23H,1-4H3,(H,26,30)(H,24,25,27)
InChI Key:
OBIITEXPAGQSHE-UHFFFAOYSA-N
SMILES:
CC(Nc1c(cc(cc1[N+](=O)[O-])C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C)[N+](=O)[O-])C
Properties
Complexity:
891
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
529.138g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
529.528g/mol
Monoisotopic Mass:
529.138g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
213A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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