3-chloro-4-cyano-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide

C13H14ClN3O2S — CID 115591030

IUPAC3-chloro-4-cyano-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
SMILESCCN(CC(C)C#N)S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H14ClN3O2S/c1-3-17(9-10(2)7-15)20(18,19)12-5-4-11(8-16)13(14)6-12/h4-6,10H,3,9H2,1-2H3
InChIKeyJLRNBUMVDICHFH-UHFFFAOYSA-N
MW311.79 g/mol
LogP2.38
Rot. Bonds5

About 3-chloro-4-cyano-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide

3-chloro-4-cyano-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide (PubChem CID 115591030) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
PubChem CID115591030
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC Name3-chloro-4-cyano-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
SMILESCCN(CC(C)C#N)S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H14ClN3O2S/c1-3-17(9-10(2)7-15)20(18,19)12-5-4-11(8-16)13(14)6-12/h4-6,10H,3,9H2,1-2H3
InChIKeyJLRNBUMVDICHFH-UHFFFAOYSA-N
XLogP2.38
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 47387960
3-chloro-4-cyano-N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)benzenesulfonamide
CID 52708051
3-chloro-4-cyano-N-ethyl-N-prop-2-ynylbenzenesulfonamide
CID 112686413
N-(2-cyanopropyl)-N-ethyl-3,4-dimethylbenzenesulfonamide
CID 47387971
3,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 47387979
3-chloro-4-cyano-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
CID 102993327
3-amino-5-chloro-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide
CID 61139914
N-(2-cyanopropyl)-N-ethyl-3-methylbenzenesulfonamide
CID 47387967
2,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 47387966
2-bromo-5-[2-cyanopropyl(ethyl)sulfamoyl]benzoic acid
CID 60951344
3-chloro-4-cyano-N-methyl-N-propylbenzenesulfonamide
CID 112687657
3-chloro-4-cyano-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 115588788

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide (CID 115591030) is 3-chloro-4-cyano-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide is CCN(CC(C)C#N)S(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 3-chloro-4-cyano-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide?
The InChIKey is JLRNBUMVDICHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c1-3-17(9-10(2)7-15)20(18,19)12-5-4-11(8-16)13(14)6-12/h4-6,10H,3,9H2,1-2H3.
What are the key properties of 3-chloro-4-cyano-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide?
3-chloro-4-cyano-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide has a molecular weight of 311.79 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide is sourced from PubChem (CID 115591030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).