4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide

C26H33ClN2O2S — CID 132615896

IUPAC4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
SMILESCc1ccc(CN(C(=O)CCCSc2ccc(Cl)cc2)C(C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C26H33ClN2O2S/c1-19-9-11-21(12-10-19)18-29(20(2)26(31)28-23-6-3-4-7-23)25(30)8-5-17-32-24-15-13-22(27)14-16-24/h9-16,20,23H,3-8,17-18H2,1-2H3,(H,28,31)
InChIKeyZYUJAGMVCNUALK-UHFFFAOYSA-N
MW473.08 g/mol
LogP6.00
Rot. Bonds10

About 4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide

4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 132615896) has the molecular formula C26H33ClN2O2S and a molecular weight of 473.08 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
PubChem CID132615896
Molecular FormulaC26H33ClN2O2S
Molecular Weight473.08 g/mol
Exact Mass472.20
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
SMILESCc1ccc(CN(C(=O)CCCSc2ccc(Cl)cc2)C(C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C26H33ClN2O2S/c1-19-9-11-21(12-10-19)18-29(20(2)26(31)28-23-6-3-4-7-23)25(30)8-5-17-32-24-15-13-22(27)14-16-24/h9-16,20,23H,3-8,17-18H2,1-2H3,(H,28,31)
InChIKeyZYUJAGMVCNUALK-UHFFFAOYSA-N
XLogP6.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.08
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
CID 132611644
2-[(4-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-cyclohexylpropanamide
CID 132618490
N-[(3-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 100553522
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
CID 132611947
(2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100542813
4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 133198777
N-[(3-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 100564992
2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclopentylpropanamide
CID 132614825
2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexylpropanamide
CID 132616694
2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-cyclopentylbutanamide
CID 132615892
N-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132677022
(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
CID 100542852

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide (CID 132615896) is 4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide is Cc1ccc(CN(C(=O)CCCSc2ccc(Cl)cc2)C(C)C(=O)NC2CCCC2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide?
The InChIKey is ZYUJAGMVCNUALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O2S/c1-19-9-11-21(12-10-19)18-29(20(2)26(31)28-23-6-3-4-7-23)25(30)8-5-17-32-24-15-13-22(27)14-16-24/h9-16,20,23H,3-8,17-18H2,1-2H3,(H,28,31).
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide?
4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 473.08 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 132615896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).