2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide

C27H36ClN3O6S — CID 132629617

IUPAC2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O
InChIInChI=1S/C27H36ClN3O6S/c1-5-23(27(33)29-20-11-7-8-12-20)30(17-19-10-6-9-13-22(19)28)26(32)18-31(38(4,34)35)24-15-14-21(36-2)16-25(24)37-3/h6,9-10,13-16,20,23H,5,7-8,11-12,17-18H2,1-4H3,(H,29,33)
InChIKeyCGSGMOYLCFJGCE-UHFFFAOYSA-N
MW566.12 g/mol
LogP3.99
Rot. Bonds12

About 2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide

2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide (PubChem CID 132629617) has the molecular formula C27H36ClN3O6S and a molecular weight of 566.12 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
PubChem CID132629617
Molecular FormulaC27H36ClN3O6S
Molecular Weight566.12 g/mol
Exact Mass565.20
IUPAC Name2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O
InChIInChI=1S/C27H36ClN3O6S/c1-5-23(27(33)29-20-11-7-8-12-20)30(17-19-10-6-9-13-22(19)28)26(32)18-31(38(4,34)35)24-15-14-21(36-2)16-25(24)37-3/h6,9-10,13-16,20,23H,5,7-8,11-12,17-18H2,1-4H3,(H,29,33)
InChIKeyCGSGMOYLCFJGCE-UHFFFAOYSA-N
XLogP3.99
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.12
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100571926
(2S)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100591928
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100691522
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100578190
(2R)-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100551549
(2R)-2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 125057452
N-cyclohexyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132631054
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100584733
(2R)-N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100531300
2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 132642433
(2R)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100552996
N-cyclohexyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132628494

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide (CID 132629617) is 2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide?
The InChIKey is CGSGMOYLCFJGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O6S/c1-5-23(27(33)29-20-11-7-8-12-20)30(17-19-10-6-9-13-22(19)28)26(32)18-31(38(4,34)35)24-15-14-21(36-2)16-25(24)37-3/h6,9-10,13-16,20,23H,5,7-8,11-12,17-18H2,1-4H3,(H,29,33).
What are the key properties of 2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide?
2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide has a molecular weight of 566.12 g/mol, XLogP of 3.99, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132629617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).