2-[(4-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide

C26H33ClFN3O4S — CID 132624900

IUPAC2-[(4-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C26H33ClFN3O4S/c1-3-23(26(33)29-21-9-5-4-6-10-21)30(17-19-13-15-20(27)16-14-19)25(32)18-31(36(2,34)35)24-12-8-7-11-22(24)28/h7-8,11-16,21,23H,3-6,9-10,17-18H2,1-2H3,(H,29,33)
InChIKeyARXPRLNXOSMWIH-UHFFFAOYSA-N
MW538.09 g/mol
LogP4.50
Rot. Bonds10

About 2-[(4-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide

2-[(4-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide (PubChem CID 132624900) has the molecular formula C26H33ClFN3O4S and a molecular weight of 538.09 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
PubChem CID132624900
Molecular FormulaC26H33ClFN3O4S
Molecular Weight538.09 g/mol
Exact Mass537.19
IUPAC Name2-[(4-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C26H33ClFN3O4S/c1-3-23(26(33)29-21-9-5-4-6-10-21)30(17-19-13-15-20(27)16-14-19)25(32)18-31(36(2,34)35)24-12-8-7-11-22(24)28/h7-8,11-16,21,23H,3-6,9-10,17-18H2,1-2H3,(H,29,33)
InChIKeyARXPRLNXOSMWIH-UHFFFAOYSA-N
XLogP4.50
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.09
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 125051232
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132633023
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100584799
2-[(4-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132677555
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100558223
(2R)-2-[benzyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525831
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132625260
(2S)-N-cyclohexyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100565899
(2S)-2-[benzyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525392
(2R)-2-[benzyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525400
N-cyclohexyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252591
(2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100545180

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide (CID 132624900) is 2-[(4-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
The InChIKey is ARXPRLNXOSMWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClFN3O4S/c1-3-23(26(33)29-21-9-5-4-6-10-21)30(17-19-13-15-20(27)16-14-19)25(32)18-31(36(2,34)35)24-12-8-7-11-22(24)28/h7-8,11-16,21,23H,3-6,9-10,17-18H2,1-2H3,(H,29,33).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
2-[(4-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide has a molecular weight of 538.09 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 132624900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).