4-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide

C11H13ClN2O2S — CID 39371978

IUPAC4-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)CCC#N)ccc1Cl
InChIInChI=1S/C11H13ClN2O2S/c1-9-8-10(4-5-11(9)12)17(15,16)14(2)7-3-6-13/h4-5,8H,3,7H2,1-2H3
InChIKeyRVUPJJQPKQEPBU-UHFFFAOYSA-N
MW272.76 g/mol
LogP2.18
Rot. Bonds4

About 4-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide

4-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide (PubChem CID 39371978) has the molecular formula C11H13ClN2O2S and a molecular weight of 272.76 g/mol. Its IUPAC name is 4-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide
PubChem CID39371978
Molecular FormulaC11H13ClN2O2S
Molecular Weight272.76 g/mol
Exact Mass272.04
IUPAC Name4-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)CCC#N)ccc1Cl
InChIInChI=1S/C11H13ClN2O2S/c1-9-8-10(4-5-11(9)12)17(15,16)14(2)7-3-6-13/h4-5,8H,3,7H2,1-2H3
InChIKeyRVUPJJQPKQEPBU-UHFFFAOYSA-N
XLogP2.18
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.76
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-(2-hydroxyethyl)-N,3-dimethylbenzenesulfonamide
CID 39363651
2-chloro-N-(2-cyanoethyl)-N-methylpyridine-4-sulfonamide
CID 61003109
2-(4-chloro-3-methylphenyl)sulfonylacetonitrile
CID 28753060
4-chloro-N-(cyanomethyl)-3-methylbenzenesulfonamide
CID 82294521
N-(2-cyanoethyl)-3,4-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 54996736
5-amino-2-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide
CID 114268504
3-chloro-4-cyano-N-methyl-N-propylbenzenesulfonamide
CID 112687657
5-[2-cyanoethyl(methyl)sulfamoyl]-2-methoxybenzoic acid
CID 43323996
N-(2-cyanoethyl)-2-hydrazinyl-N-methylquinoline-6-sulfonamide
CID 43456727
4-chloro-N,N-bis(2-cyanoethyl)-2,5-dimethylbenzenesulfonamide
CID 3731499
4-cyano-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 106833221
N-[4-[bis(2-cyanoethyl)sulfamoyl]-2-chlorophenyl]acetamide
CID 3504516

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide (CID 39371978) is 4-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)N(C)CCC#N)ccc1Cl.
What is the InChIKey of 4-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide?
The InChIKey is RVUPJJQPKQEPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2S/c1-9-8-10(4-5-11(9)12)17(15,16)14(2)7-3-6-13/h4-5,8H,3,7H2,1-2H3.
What are the key properties of 4-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide?
4-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide has a molecular weight of 272.76 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 39371978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).