2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C30H31Cl3N2O2S — CID 133253472

IUPAC2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C30H31Cl3N2O2S/c31-23-13-15-26(16-14-23)38-20-29(36)35(19-22-11-12-24(32)18-27(22)33)28(17-21-7-3-1-4-8-21)30(37)34-25-9-5-2-6-10-25/h1,3-4,7-8,11-16,18,25,28H,2,5-6,9-10,17,19-20H2,(H,34,37)
InChIKeySBGJMXGKVLAQBV-UHFFFAOYSA-N
MW590.02 g/mol
LogP7.83
Rot. Bonds10

About 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133253472) has the molecular formula C30H31Cl3N2O2S and a molecular weight of 590.02 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133253472
Molecular FormulaC30H31Cl3N2O2S
Molecular Weight590.02 g/mol
Exact Mass588.12
IUPAC Name2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C30H31Cl3N2O2S/c31-23-13-15-26(16-14-23)38-20-29(36)35(19-22-11-12-24(32)18-27(22)33)28(17-21-7-3-1-4-8-21)30(37)34-25-9-5-2-6-10-25/h1,3-4,7-8,11-16,18,25,28H,2,5-6,9-10,17,19-20H2,(H,34,37)
InChIKeySBGJMXGKVLAQBV-UHFFFAOYSA-N
XLogP7.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.02
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-chlorophenyl)sulfanyl-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 133253774
2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177562
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100648682
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248516
(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 100528825
(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-3-phenylpropanamide
CID 100647407
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132621257
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253478
(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100642170
(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100581204
(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100528709
(2R)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100623518

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133253472) is 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is SBGJMXGKVLAQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl3N2O2S/c31-23-13-15-26(16-14-23)38-20-29(36)35(19-22-11-12-24(32)18-27(22)33)28(17-21-7-3-1-4-8-21)30(37)34-25-9-5-2-6-10-25/h1,3-4,7-8,11-16,18,25,28H,2,5-6,9-10,17,19-20H2,(H,34,37).
What are the key properties of 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 590.02 g/mol, XLogP of 7.83, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133253472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).