(2S)-2-[(4-chlorophenyl)methylsulfanyl]-N-(1-cyanocyclohexyl)propanamide

C17H21ClN2OS — CID 8544965

IUPAC(2S)-2-[(4-chlorophenyl)methylsulfanyl]-N-(1-cyanocyclohexyl)propanamide
SMILESC[C@H](SCc1ccc(Cl)cc1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C17H21ClN2OS/c1-13(22-11-14-5-7-15(18)8-6-14)16(21)20-17(12-19)9-3-2-4-10-17/h5-8,13H,2-4,9-11H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyGKVPQGVPCALFDY-ZDUSSCGKSA-N
MW336.89 g/mol
LogP4.30
Rot. Bonds5

About (2S)-2-[(4-chlorophenyl)methylsulfanyl]-N-(1-cyanocyclohexyl)propanamide

(2S)-2-[(4-chlorophenyl)methylsulfanyl]-N-(1-cyanocyclohexyl)propanamide (PubChem CID 8544965) has the molecular formula C17H21ClN2OS and a molecular weight of 336.89 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methylsulfanyl]-N-(1-cyanocyclohexyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)methylsulfanyl]-N-(1-cyanocyclohexyl)propanamide
PubChem CID8544965
Molecular FormulaC17H21ClN2OS
Molecular Weight336.89 g/mol
Exact Mass336.11
IUPAC Name(2S)-2-[(4-chlorophenyl)methylsulfanyl]-N-(1-cyanocyclohexyl)propanamide
SMILESC[C@H](SCc1ccc(Cl)cc1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C17H21ClN2OS/c1-13(22-11-14-5-7-15(18)8-6-14)16(21)20-17(12-19)9-3-2-4-10-17/h5-8,13H,2-4,9-11H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyGKVPQGVPCALFDY-ZDUSSCGKSA-N
XLogP4.30
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.89
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-(1-cyanocyclopentyl)propanamide
CID 71886139
2-(4-chlorophenyl)-N-(1-cyanocyclopentyl)acetamide
CID 60659352
[(1R)-1-(4-chlorophenyl)ethyl]-[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]azanium
CID 9334887
3-(4-chlorophenyl)-N-(1-cyanocyclopentyl)propanamide
CID 78830459
(2S)-N-(1-cyanocyclohexyl)-2-phenylsulfanylpropanamide
CID 7821049
N-(1-cyanocyclohexyl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide
CID 18083556
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821280
2-bromo-N-(1-cyanocycloheptyl)propanamide
CID 107903353
(2S)-N-(1-cyanocyclohexyl)-2-(3,4-dimethylphenyl)sulfanylpropanamide
CID 8633916
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 8604222
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8524931
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate
CID 8763963

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)methylsulfanyl]-N-(1-cyanocyclohexyl)propanamide?
The IUPAC name of (2S)-2-[(4-chlorophenyl)methylsulfanyl]-N-(1-cyanocyclohexyl)propanamide (CID 8544965) is (2S)-2-[(4-chlorophenyl)methylsulfanyl]-N-(1-cyanocyclohexyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methylsulfanyl]-N-(1-cyanocyclohexyl)propanamide?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)methylsulfanyl]-N-(1-cyanocyclohexyl)propanamide is C[C@H](SCc1ccc(Cl)cc1)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)methylsulfanyl]-N-(1-cyanocyclohexyl)propanamide?
The InChIKey is GKVPQGVPCALFDY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21ClN2OS/c1-13(22-11-14-5-7-15(18)8-6-14)16(21)20-17(12-19)9-3-2-4-10-17/h5-8,13H,2-4,9-11H2,1H3,(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)methylsulfanyl]-N-(1-cyanocyclohexyl)propanamide?
(2S)-2-[(4-chlorophenyl)methylsulfanyl]-N-(1-cyanocyclohexyl)propanamide has a molecular weight of 336.89 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)methylsulfanyl]-N-(1-cyanocyclohexyl)propanamide is sourced from PubChem (CID 8544965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).