4-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzamide

C23H22BrN3O4S — CID 126072579

IUPAC4-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H22BrN3O4S/c1-16-2-12-21(13-3-16)32(30,31)27(14-17-4-8-19(24)9-5-17)15-22(28)26-20-10-6-18(7-11-20)23(25)29/h2-13H,14-15H2,1H3,(H2,25,29)(H,26,28)
InChIKeyHLSFUNPQBALCSX-UHFFFAOYSA-N
MW516.42 g/mol
LogP3.69
Rot. Bonds8

About 4-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzamide

4-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzamide (PubChem CID 126072579) has the molecular formula C23H22BrN3O4S and a molecular weight of 516.42 g/mol. Its IUPAC name is 4-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzamide
PubChem CID126072579
Molecular FormulaC23H22BrN3O4S
Molecular Weight516.42 g/mol
Exact Mass515.05
IUPAC Name4-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H22BrN3O4S/c1-16-2-12-21(13-3-16)32(30,31)27(14-17-4-8-19(24)9-5-17)15-22(28)26-20-10-6-18(7-11-20)23(25)29/h2-13H,14-15H2,1H3,(H2,25,29)(H,26,28)
InChIKeyHLSFUNPQBALCSX-UHFFFAOYSA-N
XLogP3.69
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.42
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetamidophenyl)-2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126083352
2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3-methylphenyl)acetamide
CID 126081673
4-[[2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzamide
CID 126012394
4-[[2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzamide
CID 126069872
N-(3-acetylphenyl)-2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetamide
CID 126090029
ethyl 4-[[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 1333816
2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3,4-dimethoxyphenyl)acetamide
CID 126062078
2-[4-[[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetamide
CID 100793272
2-[benzenesulfonyl(benzyl)amino]-N-(4-methylphenyl)acetamide
CID 2854852
2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2,6-difluorophenyl)acetamide
CID 126086350
2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(2,6-dichlorophenyl)acetamide
CID 126099420
N-(4-bromo-2,6-diethylphenyl)-2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 100797939

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzamide?
The IUPAC name of 4-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzamide (CID 126072579) is 4-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)Cc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzamide?
The InChIKey is HLSFUNPQBALCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O4S/c1-16-2-12-21(13-3-16)32(30,31)27(14-17-4-8-19(24)9-5-17)15-22(28)26-20-10-6-18(7-11-20)23(25)29/h2-13H,14-15H2,1H3,(H2,25,29)(H,26,28).
What are the key properties of 4-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzamide?
4-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzamide has a molecular weight of 516.42 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzamide is sourced from PubChem (CID 126072579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).