N-(3-chloro-2-methylphenyl)-2-cyclohexylsulfanylbutanamide

C17H24ClNOS — CID 21232482

IUPACN-(3-chloro-2-methylphenyl)-2-cyclohexylsulfanylbutanamide
SMILESCCC(SC1CCCCC1)C(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C17H24ClNOS/c1-3-16(21-13-8-5-4-6-9-13)17(20)19-15-11-7-10-14(18)12(15)2/h7,10-11,13,16H,3-6,8-9H2,1-2H3,(H,19,20)
InChIKeyNKVRRBMAOOOXEQ-UHFFFAOYSA-N
MW325.91 g/mol
LogP5.43
Rot. Bonds5

About N-(3-chloro-2-methylphenyl)-2-cyclohexylsulfanylbutanamide

N-(3-chloro-2-methylphenyl)-2-cyclohexylsulfanylbutanamide (PubChem CID 21232482) has the molecular formula C17H24ClNOS and a molecular weight of 325.91 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-cyclohexylsulfanylbutanamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-cyclohexylsulfanylbutanamide
PubChem CID21232482
Molecular FormulaC17H24ClNOS
Molecular Weight325.91 g/mol
Exact Mass325.13
IUPAC NameN-(3-chloro-2-methylphenyl)-2-cyclohexylsulfanylbutanamide
SMILESCCC(SC1CCCCC1)C(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C17H24ClNOS/c1-3-16(21-13-8-5-4-6-9-13)17(20)19-15-11-7-10-14(18)12(15)2/h7,10-11,13,16H,3-6,8-9H2,1-2H3,(H,19,20)
InChIKeyNKVRRBMAOOOXEQ-UHFFFAOYSA-N
XLogP5.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.91
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide
CID 21232483
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-cyclooctylazanium
CID 9444236
(2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-2-methylphenyl)propanamide
CID 9460387
N-(3-chloro-2-methylphenyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanamide
CID 23942419
N-(3-chloro-2-methylphenyl)-2-methylpropanamide
CID 2057455
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
2-cyclohexylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide
CID 23858547
1-(3-chloro-2-methylphenyl)-3-cyclododecylthiourea
CID 2730972
N-(3-chloro-2-methylphenyl)-1-(2-ethylbutanoyl)piperidine-4-carboxamide
CID 113007215
N-(3-chloro-2-methylphenyl)-2-sulfanylpropanamide
CID 83768417
3-amino-N-(3-chloro-2-methylphenyl)cyclohexane-1-carboxamide
CID 55146162
4-(3-chloro-2-methylanilino)-4-oxo-3-(oxolan-2-yl)butanoate
CID 4226337

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-cyclohexylsulfanylbutanamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-cyclohexylsulfanylbutanamide (CID 21232482) is N-(3-chloro-2-methylphenyl)-2-cyclohexylsulfanylbutanamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-cyclohexylsulfanylbutanamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-cyclohexylsulfanylbutanamide is CCC(SC1CCCCC1)C(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-cyclohexylsulfanylbutanamide?
The InChIKey is NKVRRBMAOOOXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNOS/c1-3-16(21-13-8-5-4-6-9-13)17(20)19-15-11-7-10-14(18)12(15)2/h7,10-11,13,16H,3-6,8-9H2,1-2H3,(H,19,20).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-cyclohexylsulfanylbutanamide?
N-(3-chloro-2-methylphenyl)-2-cyclohexylsulfanylbutanamide has a molecular weight of 325.91 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-cyclohexylsulfanylbutanamide is sourced from PubChem (CID 21232482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).