2-[(4-chlorophenyl)methyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide

C27H35ClFN3O4S — CID 132627277

IUPAC2-[(4-chlorophenyl)methyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C27H35ClFN3O4S/c1-3-25(27(34)30-23-7-4-5-8-23)31(19-20-10-12-21(28)13-11-20)26(33)9-6-18-32(37(2,35)36)24-16-14-22(29)15-17-24/h10-17,23,25H,3-9,18-19H2,1-2H3,(H,30,34)
InChIKeyAHUJVKYSIIRZBI-UHFFFAOYSA-N
MW552.11 g/mol
LogP4.89
Rot. Bonds12

About 2-[(4-chlorophenyl)methyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide

2-[(4-chlorophenyl)methyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide (PubChem CID 132627277) has the molecular formula C27H35ClFN3O4S and a molecular weight of 552.11 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide
PubChem CID132627277
Molecular FormulaC27H35ClFN3O4S
Molecular Weight552.11 g/mol
Exact Mass551.20
IUPAC Name2-[(4-chlorophenyl)methyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C27H35ClFN3O4S/c1-3-25(27(34)30-23-7-4-5-8-23)31(19-20-10-12-21(28)13-11-20)26(33)9-6-18-32(37(2,35)36)24-16-14-22(29)15-17-24/h10-17,23,25H,3-9,18-19H2,1-2H3,(H,30,34)
InChIKeyAHUJVKYSIIRZBI-UHFFFAOYSA-N
XLogP4.89
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.11
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 125050659
(2R)-N-cyclohexyl-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100547011
2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 132626616
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132621782
2-[(4-chlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide
CID 132629322
(2R)-2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 100526545
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100567916
N-cyclopentyl-2-[4-(4-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132623257
2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132632024
N-cyclopentyl-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 132624462
N-cyclopentyl-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 132623934
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132625260

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide (CID 132627277) is 2-[(4-chlorophenyl)methyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide?
The InChIKey is AHUJVKYSIIRZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClFN3O4S/c1-3-25(27(34)30-23-7-4-5-8-23)31(19-20-10-12-21(28)13-11-20)26(33)9-6-18-32(37(2,35)36)24-16-14-22(29)15-17-24/h10-17,23,25H,3-9,18-19H2,1-2H3,(H,30,34).
What are the key properties of 2-[(4-chlorophenyl)methyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide?
2-[(4-chlorophenyl)methyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide has a molecular weight of 552.11 g/mol, XLogP of 4.89, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132627277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).