2-chloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-5-methylsulfanylbenzamide

C17H20ClN3O2S — CID 18417005

IUPAC2-chloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)NC2CCCCC2C(=O)NCC#N)c1
InChIInChI=1S/C17H20ClN3O2S/c1-24-11-6-7-14(18)13(10-11)17(23)21-15-5-3-2-4-12(15)16(22)20-9-8-19/h6-7,10,12,15H,2-5,9H2,1H3,(H,20,22)(H,21,23)
InChIKeyLZEZZWLDUUGRNO-UHFFFAOYSA-N
MW365.89 g/mol
LogP2.99
Rot. Bonds5

About 2-chloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-5-methylsulfanylbenzamide

2-chloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-5-methylsulfanylbenzamide (PubChem CID 18417005) has the molecular formula C17H20ClN3O2S and a molecular weight of 365.89 g/mol. Its IUPAC name is 2-chloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-5-methylsulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-5-methylsulfanylbenzamide
PubChem CID18417005
Molecular FormulaC17H20ClN3O2S
Molecular Weight365.89 g/mol
Exact Mass365.10
IUPAC Name2-chloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)NC2CCCCC2C(=O)NCC#N)c1
InChIInChI=1S/C17H20ClN3O2S/c1-24-11-6-7-14(18)13(10-11)17(23)21-15-5-3-2-4-12(15)16(22)20-9-8-19/h6-7,10,12,15H,2-5,9H2,1H3,(H,20,22)(H,21,23)
InChIKeyLZEZZWLDUUGRNO-UHFFFAOYSA-N
XLogP2.99
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]benzamide
CID 18417010
5-chloro-N-[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-2-methoxybenzamide
CID 87983811
2,6-dichloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-4-methoxybenzamide
CID 18417047
N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-1H-indole-5-carboxamide
CID 20740205
2-chloro-N-[2-(cycloheptylamino)ethyl]-5-methylsulfanylbenzamide;hydrochloride
CID 119620649
(1R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide
CID 87700590
N-(cyanomethyl)-2-[3-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide
CID 11428508
N-(4-aminocyclohexyl)-2-chloro-5-methylsulfanylbenzamide
CID 79114648
cis-(1R,2R)-N-(cyanomethyl)-2-[(2,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
CID 11530527
cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclopentane-1-carboxamide
CID 87700139
2-chloro-N-[(3-chlorocyclopentyl)methyl]-5-methylsulfanylbenzamide
CID 114146880
2-butyl-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-1H-indole-6-carboxamide
CID 20732571

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-5-methylsulfanylbenzamide?
The IUPAC name of 2-chloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-5-methylsulfanylbenzamide (CID 18417005) is 2-chloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-5-methylsulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-5-methylsulfanylbenzamide?
The canonical SMILES for 2-chloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-5-methylsulfanylbenzamide is CSc1ccc(Cl)c(C(=O)NC2CCCCC2C(=O)NCC#N)c1.
What is the InChIKey of 2-chloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-5-methylsulfanylbenzamide?
The InChIKey is LZEZZWLDUUGRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2S/c1-24-11-6-7-14(18)13(10-11)17(23)21-15-5-3-2-4-12(15)16(22)20-9-8-19/h6-7,10,12,15H,2-5,9H2,1H3,(H,20,22)(H,21,23).
What are the key properties of 2-chloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-5-methylsulfanylbenzamide?
2-chloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-5-methylsulfanylbenzamide has a molecular weight of 365.89 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-5-methylsulfanylbenzamide is sourced from PubChem (CID 18417005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).