2-[(3-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide

C24H29ClN2O2S — CID 133196589

IUPAC2-[(3-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccccc1
InChIInChI=1S/C24H29ClN2O2S/c1-18(24(29)26-21-11-4-2-5-12-21)27(16-19-9-8-10-20(25)15-19)23(28)17-30-22-13-6-3-7-14-22/h3,6-10,13-15,18,21H,2,4-5,11-12,16-17H2,1H3,(H,26,29)
InChIKeyXLQHBONXUSBBCV-UHFFFAOYSA-N
MW445.03 g/mol
LogP5.30
Rot. Bonds8

About 2-[(3-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide

2-[(3-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide (PubChem CID 133196589) has the molecular formula C24H29ClN2O2S and a molecular weight of 445.03 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide
PubChem CID133196589
Molecular FormulaC24H29ClN2O2S
Molecular Weight445.03 g/mol
Exact Mass444.16
IUPAC Name2-[(3-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccccc1
InChIInChI=1S/C24H29ClN2O2S/c1-18(24(29)26-21-11-4-2-5-12-21)27(16-19-9-8-10-20(25)15-19)23(28)17-30-22-13-6-3-7-14-22/h3,6-10,13-15,18,21H,2,4-5,11-12,16-17H2,1H3,(H,26,29)
InChIKeyXLQHBONXUSBBCV-UHFFFAOYSA-N
XLogP5.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.03
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclopentylpropanamide
CID 133193986
2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide
CID 132984702
(2S)-2-[(3-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide
CID 100548853
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132613993
2-[(3-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-methylpropanamide
CID 132762509
(2R)-2-[(3-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100548797
2-[(3-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 133197959
2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexylpropanamide
CID 132616694
(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide
CID 100565715
2-[benzyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclopentylpropanamide
CID 132985536
2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclopentylpropanamide
CID 132614825
(2S)-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100548704

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide (CID 133196589) is 2-[(3-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide is CC(C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccccc1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide?
The InChIKey is XLQHBONXUSBBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O2S/c1-18(24(29)26-21-11-4-2-5-12-21)27(16-19-9-8-10-20(25)15-19)23(28)17-30-22-13-6-3-7-14-22/h3,6-10,13-15,18,21H,2,4-5,11-12,16-17H2,1H3,(H,26,29).
What are the key properties of 2-[(3-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide?
2-[(3-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide has a molecular weight of 445.03 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 133196589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).