2-[3-(4-chlorophenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide

C27H35ClN2O2S — CID 132617687

IUPAC2-[3-(4-chlorophenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C27H35ClN2O2S/c1-2-25(27(32)29-23-11-7-4-8-12-23)30(19-17-21-9-5-3-6-10-21)26(31)18-20-33-24-15-13-22(28)14-16-24/h3,5-6,9-10,13-16,23,25H,2,4,7-8,11-12,17-20H2,1H3,(H,29,32)
InChIKeyJKEAXBGUHRUXCL-UHFFFAOYSA-N
MW487.11 g/mol
LogP6.12
Rot. Bonds11

About 2-[3-(4-chlorophenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide

2-[3-(4-chlorophenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide (PubChem CID 132617687) has the molecular formula C27H35ClN2O2S and a molecular weight of 487.11 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide
PubChem CID132617687
Molecular FormulaC27H35ClN2O2S
Molecular Weight487.11 g/mol
Exact Mass486.21
IUPAC Name2-[3-(4-chlorophenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C27H35ClN2O2S/c1-2-25(27(32)29-23-11-7-4-8-12-23)30(19-17-21-9-5-3-6-10-21)26(31)18-20-33-24-15-13-22(28)14-16-24/h3,5-6,9-10,13-16,23,25H,2,4,7-8,11-12,17-20H2,1H3,(H,29,32)
InChIKeyJKEAXBGUHRUXCL-UHFFFAOYSA-N
XLogP6.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.11
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopentyl-2-[2-phenylethyl(3-phenylsulfanylpropanoyl)amino]butanamide
CID 132611624
2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-cyclopentylbutanamide
CID 132615892
(2R)-N-cyclohexyl-2-[2-phenylethyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide
CID 100607646
2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132719833
(2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100542813
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
CID 132615841
(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 100637591
(2R)-N-cyclohexyl-2-[(2-phenylacetyl)-(2-phenylethyl)amino]butanamide
CID 100601484
(2S)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100588679
2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132628914
(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100515041
(2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100594584

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
The IUPAC name of 2-[3-(4-chlorophenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide (CID 132617687) is 2-[3-(4-chlorophenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide is CCC(C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
The InChIKey is JKEAXBGUHRUXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN2O2S/c1-2-25(27(32)29-23-11-7-4-8-12-23)30(19-17-21-9-5-3-6-10-21)26(31)18-20-33-24-15-13-22(28)14-16-24/h3,5-6,9-10,13-16,23,25H,2,4,7-8,11-12,17-20H2,1H3,(H,29,32).
What are the key properties of 2-[3-(4-chlorophenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
2-[3-(4-chlorophenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide has a molecular weight of 487.11 g/mol, XLogP of 6.12, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 132617687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).