2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C36H37BrClN3O4S — CID 133176936

IUPAC2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H37BrClN3O4S/c37-29-20-22-31(23-21-29)41(46(44,45)32-17-8-3-9-18-32)26-35(42)40(25-28-14-10-11-19-33(28)38)34(24-27-12-4-1-5-13-27)36(43)39-30-15-6-2-7-16-30/h1,3-5,8-14,17-23,30,34H,2,6-7,15-16,24-26H2,(H,39,43)
InChIKeyZQAZOGZEDGAFQU-UHFFFAOYSA-N
MW723.13 g/mol
LogP7.39
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133176936) has the molecular formula C36H37BrClN3O4S and a molecular weight of 723.13 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133176936
Molecular FormulaC36H37BrClN3O4S
Molecular Weight723.13 g/mol
Exact Mass721.14
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H37BrClN3O4S/c37-29-20-22-31(23-21-29)41(46(44,45)32-17-8-3-9-18-32)26-35(42)40(25-28-14-10-11-19-33(28)38)34(24-27-12-4-1-5-13-27)36(43)39-30-15-6-2-7-16-30/h1,3-5,8-14,17-23,30,34H,2,6-7,15-16,24-26H2,(H,39,43)
InChIKeyZQAZOGZEDGAFQU-UHFFFAOYSA-N
XLogP7.39
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.13
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100529136
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133251626
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176925
(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
CID 100572117
(2R)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125084735
(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100601457
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176960
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133251291
2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176979
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100591197
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125084633
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247541

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133176936) is 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is ZQAZOGZEDGAFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37BrClN3O4S/c37-29-20-22-31(23-21-29)41(46(44,45)32-17-8-3-9-18-32)26-35(42)40(25-28-14-10-11-19-33(28)38)34(24-27-12-4-1-5-13-27)36(43)39-30-15-6-2-7-16-30/h1,3-5,8-14,17-23,30,34H,2,6-7,15-16,24-26H2,(H,39,43).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 723.13 g/mol, XLogP of 7.39, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133176936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).