2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-cyclopentylpropanamide

C30H33BrClN3O4S — CID 133196375

IUPAC2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCc1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)C(C)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C30H33BrClN3O4S/c1-21-6-5-9-27(18-21)35(40(38,39)28-16-14-25(32)15-17-28)20-29(36)34(19-23-10-12-24(31)13-11-23)22(2)30(37)33-26-7-3-4-8-26/h5-6,9-18,22,26H,3-4,7-8,19-20H2,1-2H3,(H,33,37)
InChIKeyVGCGYYWHMBZJGM-UHFFFAOYSA-N
MW647.04 g/mol
LogP6.08
Rot. Bonds10

About 2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-cyclopentylpropanamide

2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-cyclopentylpropanamide (PubChem CID 133196375) has the molecular formula C30H33BrClN3O4S and a molecular weight of 647.04 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-cyclopentylpropanamide
PubChem CID133196375
Molecular FormulaC30H33BrClN3O4S
Molecular Weight647.04 g/mol
Exact Mass645.11
IUPAC Name2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCc1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)C(C)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C30H33BrClN3O4S/c1-21-6-5-9-27(18-21)35(40(38,39)28-16-14-25(32)15-17-28)20-29(36)34(19-23-10-12-24(31)13-11-23)22(2)30(37)33-26-7-3-4-8-26/h5-6,9-18,22,26H,3-4,7-8,19-20H2,1-2H3,(H,33,37)
InChIKeyVGCGYYWHMBZJGM-UHFFFAOYSA-N
XLogP6.08
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.04
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132632356
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132629871
2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132629883
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125057042
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125062026
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125079968
(2S)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100566977
2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175456
(2R)-N-cyclohexyl-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125061588
(2R)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125055413
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132640202
2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-propylpropanamide
CID 132639387

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-cyclopentylpropanamide (CID 133196375) is 2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-cyclopentylpropanamide is Cc1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)C(C)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The InChIKey is VGCGYYWHMBZJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrClN3O4S/c1-21-6-5-9-27(18-21)35(40(38,39)28-16-14-25(32)15-17-28)20-29(36)34(19-23-10-12-24(31)13-11-23)22(2)30(37)33-26-7-3-4-8-26/h5-6,9-18,22,26H,3-4,7-8,19-20H2,1-2H3,(H,33,37).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-cyclopentylpropanamide?
2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-cyclopentylpropanamide has a molecular weight of 647.04 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 133196375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).