N-(3-amino-4-chlorophenyl)-3-(3-methylcyclohexyl)sulfanylpropanamide

C16H23ClN2OS — CID 62720451

IUPACN-(3-amino-4-chlorophenyl)-3-(3-methylcyclohexyl)sulfanylpropanamide
SMILESCC1CCCC(SCCC(=O)Nc2ccc(Cl)c(N)c2)C1
InChIInChI=1S/C16H23ClN2OS/c1-11-3-2-4-13(9-11)21-8-7-16(20)19-12-5-6-14(17)15(18)10-12/h5-6,10-11,13H,2-4,7-9,18H2,1H3,(H,19,20)
InChIKeyPOBVGOFLUKPTJO-UHFFFAOYSA-N
MW326.89 g/mol
LogP4.56
Rot. Bonds5

About N-(3-amino-4-chlorophenyl)-3-(3-methylcyclohexyl)sulfanylpropanamide

N-(3-amino-4-chlorophenyl)-3-(3-methylcyclohexyl)sulfanylpropanamide (PubChem CID 62720451) has the molecular formula C16H23ClN2OS and a molecular weight of 326.89 g/mol. Its IUPAC name is N-(3-amino-4-chlorophenyl)-3-(3-methylcyclohexyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-amino-4-chlorophenyl)-3-(3-methylcyclohexyl)sulfanylpropanamide
PubChem CID62720451
Molecular FormulaC16H23ClN2OS
Molecular Weight326.89 g/mol
Exact Mass326.12
IUPAC NameN-(3-amino-4-chlorophenyl)-3-(3-methylcyclohexyl)sulfanylpropanamide
SMILESCC1CCCC(SCCC(=O)Nc2ccc(Cl)c(N)c2)C1
InChIInChI=1S/C16H23ClN2OS/c1-11-3-2-4-13(9-11)21-8-7-16(20)19-12-5-6-14(17)15(18)10-12/h5-6,10-11,13H,2-4,7-9,18H2,1H3,(H,19,20)
InChIKeyPOBVGOFLUKPTJO-UHFFFAOYSA-N
XLogP4.56
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.89
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-4-chlorophenyl)-3-cyclohexylsulfanylpropanamide
CID 60886574
N-(3-amino-4-chlorophenyl)-2-cyclopentylsulfanylacetamide
CID 62057025
N-(3-amino-4-chlorophenyl)-3-(2,6-dimethylpiperidin-1-yl)propanamide
CID 43080187
N-(3-amino-4-chlorophenyl)-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetamide
CID 30111948
N-(3-amino-4-chlorophenyl)-3-(2-hydroxyethylsulfanyl)propanamide
CID 43617463
N-(2-amino-4-chlorophenyl)-2-(3-methylcyclohexyl)sulfanylacetamide
CID 62720631
N-(3-amino-4-chlorophenyl)-3-pentylsulfanylpropanamide
CID 107748453
N-(3-amino-4-chlorophenyl)-2-[cyclobutyl(2-hydroxyethyl)amino]acetamide
CID 102860261
N-(3-amino-4-chlorophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide
CID 63659554
N-(3-amino-4-chlorophenyl)decanamide
CID 65447970
N-(3-amino-4-chlorophenyl)-2-(2-methyloxolan-3-yl)sulfanylacetamide
CID 107748298
N-(3-amino-4-chlorophenyl)-2-[cyclohexylmethyl(methyl)amino]acetamide
CID 61443934

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-chlorophenyl)-3-(3-methylcyclohexyl)sulfanylpropanamide?
The IUPAC name of N-(3-amino-4-chlorophenyl)-3-(3-methylcyclohexyl)sulfanylpropanamide (CID 62720451) is N-(3-amino-4-chlorophenyl)-3-(3-methylcyclohexyl)sulfanylpropanamide.
What is the SMILES notation for N-(3-amino-4-chlorophenyl)-3-(3-methylcyclohexyl)sulfanylpropanamide?
The canonical SMILES for N-(3-amino-4-chlorophenyl)-3-(3-methylcyclohexyl)sulfanylpropanamide is CC1CCCC(SCCC(=O)Nc2ccc(Cl)c(N)c2)C1.
What is the InChIKey of N-(3-amino-4-chlorophenyl)-3-(3-methylcyclohexyl)sulfanylpropanamide?
The InChIKey is POBVGOFLUKPTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2OS/c1-11-3-2-4-13(9-11)21-8-7-16(20)19-12-5-6-14(17)15(18)10-12/h5-6,10-11,13H,2-4,7-9,18H2,1H3,(H,19,20).
What are the key properties of N-(3-amino-4-chlorophenyl)-3-(3-methylcyclohexyl)sulfanylpropanamide?
N-(3-amino-4-chlorophenyl)-3-(3-methylcyclohexyl)sulfanylpropanamide has a molecular weight of 326.89 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-chlorophenyl)-3-(3-methylcyclohexyl)sulfanylpropanamide is sourced from PubChem (CID 62720451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).