3-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide

C12H15ClN2O2S — CID 112686409

IUPAC3-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide
SMILESCC(C)(C)CNS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H15ClN2O2S/c1-12(2,3)8-15-18(16,17)10-5-4-9(7-14)11(13)6-10/h4-6,15H,8H2,1-3H3
InChIKeyNTSFWZVAMUHLLR-UHFFFAOYSA-N
MW286.78 g/mol
LogP2.54
Rot. Bonds3

About 3-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide

3-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide (PubChem CID 112686409) has the molecular formula C12H15ClN2O2S and a molecular weight of 286.78 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide
PubChem CID112686409
Molecular FormulaC12H15ClN2O2S
Molecular Weight286.78 g/mol
Exact Mass286.05
IUPAC Name3-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide
SMILESCC(C)(C)CNS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H15ClN2O2S/c1-12(2,3)8-15-18(16,17)10-5-4-9(7-14)11(13)6-10/h4-6,15H,8H2,1-3H3
InChIKeyNTSFWZVAMUHLLR-UHFFFAOYSA-N
XLogP2.54
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-amino-2-methylpropyl)-3-chloro-4-cyanobenzenesulfonamide;hydrochloride
CID 75431033
3-chloro-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide
CID 112703641
3-chloro-4-cyano-N-[2-(ethylamino)ethyl]benzenesulfonamide
CID 112703431
2-[(3-chloro-4-cyanophenyl)sulfonylamino]acetic acid
CID 112685913
3-chloro-4-cyano-N-(3-methylsulfonylpropyl)benzenesulfonamide
CID 115591016
N-(3-chloro-4-cyanophenyl)sulfonyl-2,2-dimethylpropanamide
CID 146125461
3-chloro-N-(2-chloroprop-2-enyl)-4-cyanobenzenesulfonamide
CID 115638510
3-chloro-4-cyano-N-(3-iodopropyl)benzenesulfonamide
CID 106442080
3-chloro-4-cyano-N-[(1-methylcyclobutyl)methyl]benzenesulfonamide
CID 103737647
3-chloro-4-cyano-N-(2-methoxypropyl)benzenesulfonamide
CID 102697592
3-chloro-4-cyano-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115628680
3-chloro-4-cyano-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 112690747

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide (CID 112686409) is 3-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide is CC(C)(C)CNS(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 3-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide?
The InChIKey is NTSFWZVAMUHLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S/c1-12(2,3)8-15-18(16,17)10-5-4-9(7-14)11(13)6-10/h4-6,15H,8H2,1-3H3.
What are the key properties of 3-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide?
3-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide has a molecular weight of 286.78 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide is sourced from PubChem (CID 112686409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).