2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide

C25H31ClN2O2S — CID 132613993

IUPAC2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1cccc(CN(C(=O)CSc2ccc(Cl)cc2)C(C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C25H31ClN2O2S/c1-18-7-6-8-20(15-18)16-28(19(2)25(30)27-22-9-4-3-5-10-22)24(29)17-31-23-13-11-21(26)12-14-23/h6-8,11-15,19,22H,3-5,9-10,16-17H2,1-2H3,(H,27,30)
InChIKeyUVMVMGRWNANKOM-UHFFFAOYSA-N
MW459.06 g/mol
LogP5.61
Rot. Bonds8

About 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide

2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 132613993) has the molecular formula C25H31ClN2O2S and a molecular weight of 459.06 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID132613993
Molecular FormulaC25H31ClN2O2S
Molecular Weight459.06 g/mol
Exact Mass458.18
IUPAC Name2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1cccc(CN(C(=O)CSc2ccc(Cl)cc2)C(C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C25H31ClN2O2S/c1-18-7-6-8-20(15-18)16-28(19(2)25(30)27-22-9-4-3-5-10-22)24(29)17-31-23-13-11-21(26)12-14-23/h6-8,11-15,19,22H,3-5,9-10,16-17H2,1-2H3,(H,27,30)
InChIKeyUVMVMGRWNANKOM-UHFFFAOYSA-N
XLogP5.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.06
LogP ≤ 55.61
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
(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100581204
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133264008
2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexylpropanamide
CID 132616694
2-[(3-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide
CID 133196589
2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclopentylpropanamide
CID 132614825
N-tert-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132712328
2-[benzyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclopentylpropanamide
CID 132985536
2-[(2-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexylpropanamide
CID 132616688
N-[(3-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 100553522
(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide
CID 100581169
2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide
CID 132984702

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide (CID 132613993) is 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide is Cc1cccc(CN(C(=O)CSc2ccc(Cl)cc2)C(C)C(=O)NC2CCCCC2)c1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is UVMVMGRWNANKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O2S/c1-18-7-6-8-20(15-18)16-28(19(2)25(30)27-22-9-4-3-5-10-22)24(29)17-31-23-13-11-21(26)12-14-23/h6-8,11-15,19,22H,3-5,9-10,16-17H2,1-2H3,(H,27,30).
What are the key properties of 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 459.06 g/mol, XLogP of 5.61, 8 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]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 132613993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).