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

C31H35BrClN3O5S — CID 132645855

IUPAC2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(C)C(=O)NC2CCCC2)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C31H35BrClN3O5S/c1-21-12-14-25(15-13-21)36(42(39,40)26-16-17-29(41-3)27(32)18-26)20-30(37)35(19-23-8-4-7-11-28(23)33)22(2)31(38)34-24-9-5-6-10-24/h4,7-8,11-18,22,24H,5-6,9-10,19-20H2,1-3H3,(H,34,38)
InChIKeyYZRYQQDFUOAIRP-UHFFFAOYSA-N
MW677.06 g/mol
LogP6.09
Rot. Bonds11

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

2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide (PubChem CID 132645855) has the molecular formula C31H35BrClN3O5S and a molecular weight of 677.06 g/mol. Its IUPAC name is 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
PubChem CID132645855
Molecular FormulaC31H35BrClN3O5S
Molecular Weight677.06 g/mol
Exact Mass675.12
IUPAC Name2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(C)C(=O)NC2CCCC2)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C31H35BrClN3O5S/c1-21-12-14-25(15-13-21)36(42(39,40)26-16-17-29(41-3)27(32)18-26)20-30(37)35(19-23-8-4-7-11-28(23)33)22(2)31(38)34-24-9-5-6-10-24/h4,7-8,11-18,22,24H,5-6,9-10,19-20H2,1-3H3,(H,34,38)
InChIKeyYZRYQQDFUOAIRP-UHFFFAOYSA-N
XLogP6.09
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.06
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132646629
2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132635245
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132644558
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132647500
(2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100585198
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 132645414
(2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100531935
2-[(2-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132633018
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125062006
(2R)-N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 125097965
2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132644450
(2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100578241

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide (CID 132645855) is 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(C)C(=O)NC2CCCC2)c2ccc(C)cc2)cc1Br.
What is the InChIKey of 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The InChIKey is YZRYQQDFUOAIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35BrClN3O5S/c1-21-12-14-25(15-13-21)36(42(39,40)26-16-17-29(41-3)27(32)18-26)20-30(37)35(19-23-8-4-7-11-28(23)33)22(2)31(38)34-24-9-5-6-10-24/h4,7-8,11-18,22,24H,5-6,9-10,19-20H2,1-3H3,(H,34,38).
What are the key properties of 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide has a molecular weight of 677.06 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 132645855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).