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

C33H40ClN3O4S — CID 132637427

IUPAC2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C33H40ClN3O4S/c1-5-31(33(39)35-28-12-8-9-13-28)36(21-26-11-7-6-10-24(26)3)32(38)22-37(29-17-14-23(2)25(4)20-29)42(40,41)30-18-15-27(34)16-19-30/h6-7,10-11,14-20,28,31H,5,8-9,12-13,21-22H2,1-4H3,(H,35,39)
InChIKeyIXJOHZGIHXLBHM-UHFFFAOYSA-N
MW610.22 g/mol
LogP6.33
Rot. Bonds11

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

2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide (PubChem CID 132637427) has the molecular formula C33H40ClN3O4S and a molecular weight of 610.22 g/mol. Its IUPAC name is 2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
PubChem CID132637427
Molecular FormulaC33H40ClN3O4S
Molecular Weight610.22 g/mol
Exact Mass609.24
IUPAC Name2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C33H40ClN3O4S/c1-5-31(33(39)35-28-12-8-9-13-28)36(21-26-11-7-6-10-24(26)3)32(38)22-37(29-17-14-23(2)25(4)20-29)42(40,41)30-18-15-27(34)16-19-30/h6-7,10-11,14-20,28,31H,5,8-9,12-13,21-22H2,1-4H3,(H,35,39)
InChIKeyIXJOHZGIHXLBHM-UHFFFAOYSA-N
XLogP6.33
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.22
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100529447
(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525565
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100578532
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132637395
2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132642416
(2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100531993
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132632251
N-cyclohexyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132623220
(2R)-N-cyclopentyl-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125051501
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100597667
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
CID 132631079
N-cyclopentyl-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132639495

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide (CID 132637427) is 2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide?
The InChIKey is IXJOHZGIHXLBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O4S/c1-5-31(33(39)35-28-12-8-9-13-28)36(21-26-11-7-6-10-24(26)3)32(38)22-37(29-17-14-23(2)25(4)20-29)42(40,41)30-18-15-27(34)16-19-30/h6-7,10-11,14-20,28,31H,5,8-9,12-13,21-22H2,1-4H3,(H,35,39).
What are the key properties of 2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide?
2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide has a molecular weight of 610.22 g/mol, XLogP of 6.33, 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-3,4-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132637427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).