2-chloro-4-cyano-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide

C14H16ClN3O2S — CID 103989351

IUPAC2-chloro-4-cyano-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(CCC#N)S(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C14H16ClN3O2S/c1-11(2)10-18(7-3-6-16)21(19,20)14-5-4-12(9-17)8-13(14)15/h4-5,8,11H,3,7,10H2,1-2H3
InChIKeyMPPVAXAFZKFRML-UHFFFAOYSA-N
MW325.82 g/mol
LogP2.77
Rot. Bonds6

About 2-chloro-4-cyano-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide

2-chloro-4-cyano-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 103989351) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is 2-chloro-4-cyano-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-cyano-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
PubChem CID103989351
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name2-chloro-4-cyano-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(CCC#N)S(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C14H16ClN3O2S/c1-11(2)10-18(7-3-6-16)21(19,20)14-5-4-12(9-17)8-13(14)15/h4-5,8,11H,3,7,10H2,1-2H3
InChIKeyMPPVAXAFZKFRML-UHFFFAOYSA-N
XLogP2.77
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 103989140
2,4-dichloro-N-(2-cyanoethyl)-3-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 103088037
4-amino-2-cyano-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61139569
2-chloro-4-cyano-N-(cyanomethyl)-N-ethylbenzenesulfonamide
CID 75451266
2-chloro-4-cyano-N-ethyl-N-propan-2-ylbenzenesulfonamide
CID 103989310
2-chloro-4-cyano-N-cyclopropyl-N-(3-methylbutyl)benzenesulfonamide
CID 103989018
2,5-dibromo-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61218146
2-amino-4-cyano-N,N-bis(2-cyanoethyl)benzenesulfonamide
CID 64898482
4-cyano-N-ethyl-2-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 106997233
2-[butyl-(2-chloro-4-cyanophenyl)sulfonylamino]acetamide
CID 103989074
3-amino-5-chloro-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 103050911
2-[(2-chloro-4-cyanophenyl)sulfonyl-propylamino]-N-methylacetamide
CID 103989150

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-cyano-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 2-chloro-4-cyano-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide (CID 103989351) is 2-chloro-4-cyano-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-cyano-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-4-cyano-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide is CC(C)CN(CCC#N)S(=O)(=O)c1ccc(C#N)cc1Cl.
What is the InChIKey of 2-chloro-4-cyano-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is MPPVAXAFZKFRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c1-11(2)10-18(7-3-6-16)21(19,20)14-5-4-12(9-17)8-13(14)15/h4-5,8,11H,3,7,10H2,1-2H3.
What are the key properties of 2-chloro-4-cyano-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide?
2-chloro-4-cyano-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 325.82 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-cyano-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 103989351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).