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

C13H15ClN2O2S — CID 107029635

IUPAC2-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-sulfanylbenzamide
SMILESCOCCN(CCC#N)C(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C13H15ClN2O2S/c1-18-8-7-16(6-2-5-15)13(17)11-9-10(19)3-4-12(11)14/h3-4,9,19H,2,6-8H2,1H3
InChIKeyBLZFLWGGHCOCQV-UHFFFAOYSA-N
MW298.79 g/mol
LogP2.63
Rot. Bonds6

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

2-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-sulfanylbenzamide (PubChem CID 107029635) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.79 g/mol. Its IUPAC name is 2-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-sulfanylbenzamide
PubChem CID107029635
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.79 g/mol
Exact Mass298.05
IUPAC Name2-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-sulfanylbenzamide
SMILESCOCCN(CCC#N)C(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C13H15ClN2O2S/c1-18-8-7-16(6-2-5-15)13(17)11-9-10(19)3-4-12(11)14/h3-4,9,19H,2,6-8H2,1H3
InChIKeyBLZFLWGGHCOCQV-UHFFFAOYSA-N
XLogP2.63
TPSA53.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-5-sulfanylbenzamide
CID 107021427
4-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-6-methylpyridine-3-carboxamide
CID 81227229
4-chloro-N-(2-cyanoethyl)-2,5-difluoro-N-(2-methoxyethyl)benzamide
CID 82772600
N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,6-dimethylpyridine-3-carboxamide
CID 55172677
2-chloro-N-(2-methoxyethyl)-N-pentan-3-yl-5-sulfanylbenzamide
CID 107026543
3-chloro-N-(2-cyanoethyl)-6-(ethylamino)-N-(2-methoxyethyl)pyridine-2-carboxamide
CID 63290108
5-bromo-N-(2-cyanoethyl)-2-fluoro-N-(2-methoxyethyl)benzamide
CID 63237207
N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,4,6-trimethylbenzamide
CID 63286185
N-(2-cyanoethyl)-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide
CID 63286091
2-chloro-N,N-bis(2-cyanoethyl)benzamide
CID 521802
N-(2-cyanoethyl)-N-(2-methoxyethyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 63237259

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-sulfanylbenzamide?
The IUPAC name of 2-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-sulfanylbenzamide (CID 107029635) is 2-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-sulfanylbenzamide?
The canonical SMILES for 2-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-sulfanylbenzamide is COCCN(CCC#N)C(=O)c1cc(S)ccc1Cl.
What is the InChIKey of 2-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-sulfanylbenzamide?
The InChIKey is BLZFLWGGHCOCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c1-18-8-7-16(6-2-5-15)13(17)11-9-10(19)3-4-12(11)14/h3-4,9,19H,2,6-8H2,1H3.
What are the key properties of 2-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-sulfanylbenzamide?
2-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-sulfanylbenzamide has a molecular weight of 298.79 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-sulfanylbenzamide is sourced from PubChem (CID 107029635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).