2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C38H42BrN3O4S2 — CID 133252956

IUPAC2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)C(Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C38H42BrN3O4S2/c1-28-16-18-33(19-17-28)42(48(45,46)35-22-20-34(47-2)21-23-35)27-37(43)41(26-30-12-9-13-31(39)24-30)36(25-29-10-5-3-6-11-29)38(44)40-32-14-7-4-8-15-32/h3,5-6,9-13,16-24,32,36H,4,7-8,14-15,25-27H2,1-2H3,(H,40,44)
InChIKeyJUQRAXVSKIGYED-UHFFFAOYSA-N
MW748.81 g/mol
LogP7.76
Rot. Bonds13

About 2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133252956) has the molecular formula C38H42BrN3O4S2 and a molecular weight of 748.81 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133252956
Molecular FormulaC38H42BrN3O4S2
Molecular Weight748.81 g/mol
Exact Mass747.18
IUPAC Name2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)C(Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C38H42BrN3O4S2/c1-28-16-18-33(19-17-28)42(48(45,46)35-22-20-34(47-2)21-23-35)27-37(43)41(26-30-12-9-13-31(39)24-30)36(25-29-10-5-3-6-11-29)38(44)40-32-14-7-4-8-15-32/h3,5-6,9-13,16-24,32,36H,4,7-8,14-15,25-27H2,1-2H3,(H,40,44)
InChIKeyJUQRAXVSKIGYED-UHFFFAOYSA-N
XLogP7.76
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.81
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-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-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100519760
(2R)-2-[benzyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125080917
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125103890
(2R)-2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125069641
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125104254
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249257
(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100625696
(2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125080033
(2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125081820
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125068898
(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520721
2-[(3-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253061

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133252956) is 2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is CSc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)C(Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is JUQRAXVSKIGYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42BrN3O4S2/c1-28-16-18-33(19-17-28)42(48(45,46)35-22-20-34(47-2)21-23-35)27-37(43)41(26-30-12-9-13-31(39)24-30)36(25-29-10-5-3-6-11-29)38(44)40-32-14-7-4-8-15-32/h3,5-6,9-13,16-24,32,36H,4,7-8,14-15,25-27H2,1-2H3,(H,40,44).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 748.81 g/mol, XLogP of 7.76, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133252956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).