2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide

C25H31ClFN3O4S — CID 132622671

IUPAC2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C25H31ClFN3O4S/c1-3-23(25(32)28-19-11-7-8-12-19)29(16-18-9-5-4-6-10-18)24(31)17-30(35(2,33)34)20-13-14-22(27)21(26)15-20/h4-6,9-10,13-15,19,23H,3,7-8,11-12,16-17H2,1-2H3,(H,28,32)
InChIKeyLIXSDPZYNSZFOU-UHFFFAOYSA-N
MW524.06 g/mol
LogP4.11
Rot. Bonds10

About 2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide

2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide (PubChem CID 132622671) has the molecular formula C25H31ClFN3O4S and a molecular weight of 524.06 g/mol. Its IUPAC name is 2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
PubChem CID132622671
Molecular FormulaC25H31ClFN3O4S
Molecular Weight524.06 g/mol
Exact Mass523.17
IUPAC Name2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C25H31ClFN3O4S/c1-3-23(25(32)28-19-11-7-8-12-19)29(16-18-9-5-4-6-10-18)24(31)17-30(35(2,33)34)20-13-14-22(27)21(26)15-20/h4-6,9-10,13-15,19,23H,3,7-8,11-12,16-17H2,1-2H3,(H,28,32)
InChIKeyLIXSDPZYNSZFOU-UHFFFAOYSA-N
XLogP4.11
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.06
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525812
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132627267
(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100605588
(2R)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100524796
(2S)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100597946
(2R)-2-[(4-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125103248
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176764
(2R)-2-[(4-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125076765
(2S)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100536024
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248703
(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125089144
(2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100524810

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide (CID 132622671) is 2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide?
The InChIKey is LIXSDPZYNSZFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN3O4S/c1-3-23(25(32)28-19-11-7-8-12-19)29(16-18-9-5-4-6-10-18)24(31)17-30(35(2,33)34)20-13-14-22(27)21(26)15-20/h4-6,9-10,13-15,19,23H,3,7-8,11-12,16-17H2,1-2H3,(H,28,32).
What are the key properties of 2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide?
2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide has a molecular weight of 524.06 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132622671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).