4-(4-chlorophenyl)sulfanyl-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide

C32H35Cl3N2O2S — CID 133253774

IUPAC4-(4-chlorophenyl)sulfanyl-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide
SMILESO=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C32H35Cl3N2O2S/c33-25-15-17-28(18-16-25)40-19-7-12-31(38)37(22-24-13-14-26(34)21-29(24)35)30(20-23-8-3-1-4-9-23)32(39)36-27-10-5-2-6-11-27/h1,3-4,8-9,13-18,21,27,30H,2,5-7,10-12,19-20,22H2,(H,36,39)
InChIKeyGEMLYDBYVWRJHA-UHFFFAOYSA-N
MW618.07 g/mol
LogP8.61
Rot. Bonds12

About 4-(4-chlorophenyl)sulfanyl-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide

4-(4-chlorophenyl)sulfanyl-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide (PubChem CID 133253774) has the molecular formula C32H35Cl3N2O2S and a molecular weight of 618.07 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide
PubChem CID133253774
Molecular FormulaC32H35Cl3N2O2S
Molecular Weight618.07 g/mol
Exact Mass616.15
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide
SMILESO=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C32H35Cl3N2O2S/c33-25-15-17-28(18-16-25)40-19-7-12-31(38)37(22-24-13-14-26(34)21-29(24)35)30(20-23-8-3-1-4-9-23)32(39)36-27-10-5-2-6-11-27/h1,3-4,8-9,13-18,21,27,30H,2,5-7,10-12,19-20,22H2,(H,36,39)
InChIKeyGEMLYDBYVWRJHA-UHFFFAOYSA-N
XLogP8.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.07
LogP ≤ 58.61
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-[(2-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133247768
(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 100528825
4-(4-chlorophenyl)sulfanyl-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 133252435
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253472
2-[(2-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247520
N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100527861
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 133193485
N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 100533245
(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-3-phenylpropanamide
CID 100647407
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100648682
2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-cyclopentylbutanamide
CID 132615892
(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-3-phenylpropanamide
CID 100533487

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide (CID 133253774) is 4-(4-chlorophenyl)sulfanyl-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide is O=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide?
The InChIKey is GEMLYDBYVWRJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35Cl3N2O2S/c33-25-15-17-28(18-16-25)40-19-7-12-31(38)37(22-24-13-14-26(34)21-29(24)35)30(20-23-8-3-1-4-9-23)32(39)36-27-10-5-2-6-11-27/h1,3-4,8-9,13-18,21,27,30H,2,5-7,10-12,19-20,22H2,(H,36,39).
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide?
4-(4-chlorophenyl)sulfanyl-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide has a molecular weight of 618.07 g/mol, XLogP of 8.61, 12 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-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide is sourced from PubChem (CID 133253774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).