(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide

C36H38BrN3O4S — CID 100572117

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H38BrN3O4S/c37-30-21-23-32(24-22-30)40(45(43,44)33-19-11-4-12-20-33)27-35(41)39(26-29-15-7-2-8-16-29)34(25-28-13-5-1-6-14-28)36(42)38-31-17-9-3-10-18-31/h1-2,4-8,11-16,19-24,31,34H,3,9-10,17-18,25-27H2,(H,38,42)/t34-/m0/s1
InChIKeyFMPZAHSMRUTPGB-UMSFTDKQSA-N
MW688.69 g/mol
LogP6.73
Rot. Bonds12

About (2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100572117) has the molecular formula C36H38BrN3O4S and a molecular weight of 688.69 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100572117
Molecular FormulaC36H38BrN3O4S
Molecular Weight688.69 g/mol
Exact Mass687.18
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H38BrN3O4S/c37-30-21-23-32(24-22-30)40(45(43,44)33-19-11-4-12-20-33)27-35(41)39(26-29-15-7-2-8-16-29)34(25-28-13-5-1-6-14-28)36(42)38-31-17-9-3-10-18-31/h1-2,4-8,11-16,19-24,31,34H,3,9-10,17-18,25-27H2,(H,38,42)/t34-/m0/s1
InChIKeyFMPZAHSMRUTPGB-UMSFTDKQSA-N
XLogP6.73
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.69
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100601457
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253389
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253212
(2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125103530
(2R)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125084735
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176936
(2S)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
CID 100572104
(2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100524521
(2S)-2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100573038
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100524156
(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100634428
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133251291

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide (CID 100572117) is (2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is FMPZAHSMRUTPGB-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H38BrN3O4S/c37-30-21-23-32(24-22-30)40(45(43,44)33-19-11-4-12-20-33)27-35(41)39(26-29-15-7-2-8-16-29)34(25-28-13-5-1-6-14-28)36(42)38-31-17-9-3-10-18-31/h1-2,4-8,11-16,19-24,31,34H,3,9-10,17-18,25-27H2,(H,38,42)/t34-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 688.69 g/mol, XLogP of 6.73, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100572117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).