2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-cyanophenyl)acetamide

C22H17BrClN3O3S — CID 100794127

IUPAC2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-cyanophenyl)acetamide
SMILESN#Cc1cccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C22H17BrClN3O3S/c23-18-6-10-21(11-7-18)31(29,30)27(14-16-4-8-19(24)9-5-16)15-22(28)26-20-3-1-2-17(12-20)13-25/h1-12H,14-15H2,(H,26,28)
InChIKeyNGBPDIGOOGPJGL-UHFFFAOYSA-N
MW518.82 g/mol
LogP4.80
Rot. Bonds7

About 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-cyanophenyl)acetamide

2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-cyanophenyl)acetamide (PubChem CID 100794127) has the molecular formula C22H17BrClN3O3S and a molecular weight of 518.82 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-cyanophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-cyanophenyl)acetamide
PubChem CID100794127
Molecular FormulaC22H17BrClN3O3S
Molecular Weight518.82 g/mol
Exact Mass516.99
IUPAC Name2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-cyanophenyl)acetamide
SMILESN#Cc1cccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C22H17BrClN3O3S/c23-18-6-10-21(11-7-18)31(29,30)27(14-16-4-8-19(24)9-5-16)15-22(28)26-20-3-1-2-17(12-20)13-25/h1-12H,14-15H2,(H,26,28)
InChIKeyNGBPDIGOOGPJGL-UHFFFAOYSA-N
XLogP4.80
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.82
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3-methylphenyl)acetamide
CID 126081673
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(3,4-dimethoxyphenyl)acetamide
CID 126065599
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(2,6-diethylphenyl)acetamide
CID 126325627
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(4-chloro-2-methylphenyl)acetamide
CID 126065452
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(2,4-dichlorophenyl)acetamide
CID 126096666
2-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[4-(cyanomethyl)phenyl]acetamide
CID 100797716
N-(3-acetamidophenyl)-2-[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]acetamide
CID 30883186
N-(4-bromo-2,6-dimethylphenyl)-2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetamide
CID 100797904
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-(3-fluorophenyl)acetamide
CID 1329355
N-(3-acetylphenyl)-2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetamide
CID 1329241
N-(3-acetylphenyl)-2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetamide
CID 126090029
N-(1,2-benzothiazol-5-yl)-2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetamide
CID 100792937

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-cyanophenyl)acetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-cyanophenyl)acetamide (CID 100794127) is 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-cyanophenyl)acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-cyanophenyl)acetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-cyanophenyl)acetamide is N#Cc1cccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-cyanophenyl)acetamide?
The InChIKey is NGBPDIGOOGPJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClN3O3S/c23-18-6-10-21(11-7-18)31(29,30)27(14-16-4-8-19(24)9-5-16)15-22(28)26-20-3-1-2-17(12-20)13-25/h1-12H,14-15H2,(H,26,28).
What are the key properties of 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-cyanophenyl)acetamide?
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-cyanophenyl)acetamide has a molecular weight of 518.82 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-cyanophenyl)acetamide is sourced from PubChem (CID 100794127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).