2-chloro-N-(2-cyanoethyl)-N-methyl-5-sulfanylbenzamide

C11H11ClN2OS — CID 107021427

IUPAC2-chloro-N-(2-cyanoethyl)-N-methyl-5-sulfanylbenzamide
SMILESCN(CCC#N)C(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C11H11ClN2OS/c1-14(6-2-5-13)11(15)9-7-8(16)3-4-10(9)12/h3-4,7,16H,2,6H2,1H3
InChIKeyAMGHHCVFHJWILT-UHFFFAOYSA-N
MW254.74 g/mol
LogP2.61
Rot. Bonds3

About 2-chloro-N-(2-cyanoethyl)-N-methyl-5-sulfanylbenzamide

2-chloro-N-(2-cyanoethyl)-N-methyl-5-sulfanylbenzamide (PubChem CID 107021427) has the molecular formula C11H11ClN2OS and a molecular weight of 254.74 g/mol. Its IUPAC name is 2-chloro-N-(2-cyanoethyl)-N-methyl-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(2-cyanoethyl)-N-methyl-5-sulfanylbenzamide
PubChem CID107021427
Molecular FormulaC11H11ClN2OS
Molecular Weight254.74 g/mol
Exact Mass254.03
IUPAC Name2-chloro-N-(2-cyanoethyl)-N-methyl-5-sulfanylbenzamide
SMILESCN(CCC#N)C(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C11H11ClN2OS/c1-14(6-2-5-13)11(15)9-7-8(16)3-4-10(9)12/h3-4,7,16H,2,6H2,1H3
InChIKeyAMGHHCVFHJWILT-UHFFFAOYSA-N
XLogP2.61
TPSA44.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(2-cyanoethyl)-N-(2-methylpropyl)-5-sulfanylbenzamide
CID 107026865
2-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-sulfanylbenzamide
CID 107029635
2-chloro-N-[2-(ethylamino)-2-oxoethyl]-N-methyl-5-sulfanylbenzamide
CID 107025947
5-chloro-N-(2-cyanoethyl)-2-hydrazinyl-N-methylbenzamide
CID 62238401
3-chloro-N-(2-cyanoethyl)-N-methyl-2-nitrobenzamide
CID 79831962
2-chloro-N-(cyanomethyl)-5-hydroxy-N-methylbenzamide
CID 106500987
2-bromo-N-(2-cyanoethyl)-N,5-dimethylbenzamide
CID 80977004
N-(2-hydroxyethyl)-N,2-dimethyl-5-sulfanylbenzamide
CID 107023651
5-chloro-N-(2-cyanoethyl)-N-methylfuran-2-carboxamide
CID 51075676
5-bromo-N-(2-cyanoethyl)-2-iodo-N-methylbenzamide
CID 99149210
3-amino-N-(2-cyanoethyl)-N-methylnaphthalene-2-carboxamide
CID 61207818
N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-5-sulfanylbenzamide
CID 107025971

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-cyanoethyl)-N-methyl-5-sulfanylbenzamide?
The IUPAC name of 2-chloro-N-(2-cyanoethyl)-N-methyl-5-sulfanylbenzamide (CID 107021427) is 2-chloro-N-(2-cyanoethyl)-N-methyl-5-sulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-(2-cyanoethyl)-N-methyl-5-sulfanylbenzamide?
The canonical SMILES for 2-chloro-N-(2-cyanoethyl)-N-methyl-5-sulfanylbenzamide is CN(CCC#N)C(=O)c1cc(S)ccc1Cl.
What is the InChIKey of 2-chloro-N-(2-cyanoethyl)-N-methyl-5-sulfanylbenzamide?
The InChIKey is AMGHHCVFHJWILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2OS/c1-14(6-2-5-13)11(15)9-7-8(16)3-4-10(9)12/h3-4,7,16H,2,6H2,1H3.
What are the key properties of 2-chloro-N-(2-cyanoethyl)-N-methyl-5-sulfanylbenzamide?
2-chloro-N-(2-cyanoethyl)-N-methyl-5-sulfanylbenzamide has a molecular weight of 254.74 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-cyanoethyl)-N-methyl-5-sulfanylbenzamide is sourced from PubChem (CID 107021427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).