2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide

C32H38ClN3O4S — CID 132634916

IUPAC2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C32H38ClN3O4S/c1-4-30(32(38)34-27-9-5-6-10-27)35(21-25-14-12-23(2)13-15-25)31(37)22-36(28-11-7-8-24(3)20-28)41(39,40)29-18-16-26(33)17-19-29/h7-8,11-20,27,30H,4-6,9-10,21-22H2,1-3H3,(H,34,38)
InChIKeyCMNKUCIFBLQKIM-UHFFFAOYSA-N
MW596.19 g/mol
LogP6.02
Rot. Bonds11

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

2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide (PubChem CID 132634916) has the molecular formula C32H38ClN3O4S and a molecular weight of 596.19 g/mol. Its IUPAC name is 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
PubChem CID132634916
Molecular FormulaC32H38ClN3O4S
Molecular Weight596.19 g/mol
Exact Mass595.23
IUPAC Name2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C32H38ClN3O4S/c1-4-30(32(38)34-27-9-5-6-10-27)35(21-25-14-12-23(2)13-15-25)31(37)22-36(28-11-7-8-24(3)20-28)41(39,40)29-18-16-26(33)17-19-29/h7-8,11-20,27,30H,4-6,9-10,21-22H2,1-3H3,(H,34,38)
InChIKeyCMNKUCIFBLQKIM-UHFFFAOYSA-N
XLogP6.02
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.19
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132640709
2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132634766
(2S)-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100544034
2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132632356
2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132640162
2-[(4-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132643573
2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132640706
(2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100557928
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100543219
2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132632340
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100543242
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132629871

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide (CID 132634916) is 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide?
The InChIKey is CMNKUCIFBLQKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O4S/c1-4-30(32(38)34-27-9-5-6-10-27)35(21-25-14-12-23(2)13-15-25)31(37)22-36(28-11-7-8-24(3)20-28)41(39,40)29-18-16-26(33)17-19-29/h7-8,11-20,27,30H,4-6,9-10,21-22H2,1-3H3,(H,34,38).
What are the key properties of 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide?
2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide has a molecular weight of 596.19 g/mol, XLogP of 6.02, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132634916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).