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

C14H17ClN2OS — CID 107026865

IUPAC2-chloro-N-(2-cyanoethyl)-N-(2-methylpropyl)-5-sulfanylbenzamide
SMILESCC(C)CN(CCC#N)C(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C14H17ClN2OS/c1-10(2)9-17(7-3-6-16)14(18)12-8-11(19)4-5-13(12)15/h4-5,8,10,19H,3,7,9H2,1-2H3
InChIKeyIYIZDJIIOILPMC-UHFFFAOYSA-N
MW296.82 g/mol
LogP3.64
Rot. Bonds5

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

2-chloro-N-(2-cyanoethyl)-N-(2-methylpropyl)-5-sulfanylbenzamide (PubChem CID 107026865) has the molecular formula C14H17ClN2OS and a molecular weight of 296.82 g/mol. Its IUPAC name is 2-chloro-N-(2-cyanoethyl)-N-(2-methylpropyl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(2-cyanoethyl)-N-(2-methylpropyl)-5-sulfanylbenzamide
PubChem CID107026865
Molecular FormulaC14H17ClN2OS
Molecular Weight296.82 g/mol
Exact Mass296.08
IUPAC Name2-chloro-N-(2-cyanoethyl)-N-(2-methylpropyl)-5-sulfanylbenzamide
SMILESCC(C)CN(CCC#N)C(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C14H17ClN2OS/c1-10(2)9-17(7-3-6-16)14(18)12-8-11(19)4-5-13(12)15/h4-5,8,10,19H,3,7,9H2,1-2H3
InChIKeyIYIZDJIIOILPMC-UHFFFAOYSA-N
XLogP3.64
TPSA44.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-N-(2-cyanoethyl)-N-(2-methylpropyl)-5-sulfanylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-sulfanylbenzamide
CID 107029635
2-chloro-N-(2-cyanoethyl)-N-methyl-5-sulfanylbenzamide
CID 107021427
2,5-dichloro-N-(2-cyanoethyl)-N-(2-methylpropyl)pyridine-4-carboxamide
CID 114917914
5-chloro-N-(2-cyanoethyl)-2-hydroxy-N-(2-methylpropyl)benzamide
CID 60654559
5-chloro-N-(2-cyanoethyl)-2-(methylamino)-N-(2-methylpropyl)pyridine-4-carboxamide
CID 114922574
2-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)benzamide
CID 60654639
4-bromo-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzamide
CID 60699445
N-(2-cyanoethyl)-2-hydroxy-5-methoxy-N-(2-methylpropyl)benzamide
CID 60715659
5-amino-N-(2-cyanoethyl)-2,4-difluoro-N-(2-methylpropyl)benzamide
CID 61115858
2-chloro-N-cyclopropyl-N-(3-methylbutyl)-5-sulfanylbenzamide
CID 107026530
2-amino-N-(2-cyanoethyl)-3-fluoro-N-(2-methylpropyl)benzamide
CID 62662075
N-(2-cyanoethyl)-4-(dimethylamino)-N-(2-methylpropyl)benzamide
CID 60654474

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-cyanoethyl)-N-(2-methylpropyl)-5-sulfanylbenzamide?
The IUPAC name of 2-chloro-N-(2-cyanoethyl)-N-(2-methylpropyl)-5-sulfanylbenzamide (CID 107026865) is 2-chloro-N-(2-cyanoethyl)-N-(2-methylpropyl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-(2-cyanoethyl)-N-(2-methylpropyl)-5-sulfanylbenzamide?
The canonical SMILES for 2-chloro-N-(2-cyanoethyl)-N-(2-methylpropyl)-5-sulfanylbenzamide is CC(C)CN(CCC#N)C(=O)c1cc(S)ccc1Cl.
What is the InChIKey of 2-chloro-N-(2-cyanoethyl)-N-(2-methylpropyl)-5-sulfanylbenzamide?
The InChIKey is IYIZDJIIOILPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2OS/c1-10(2)9-17(7-3-6-16)14(18)12-8-11(19)4-5-13(12)15/h4-5,8,10,19H,3,7,9H2,1-2H3.
What are the key properties of 2-chloro-N-(2-cyanoethyl)-N-(2-methylpropyl)-5-sulfanylbenzamide?
2-chloro-N-(2-cyanoethyl)-N-(2-methylpropyl)-5-sulfanylbenzamide has a molecular weight of 296.82 g/mol, XLogP of 3.64, 5 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-(2-methylpropyl)-5-sulfanylbenzamide is sourced from PubChem (CID 107026865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).