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

C12H15ClN2O3S — CID 112703641

IUPAC3-chloro-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide
SMILESCC(C)(CO)CNS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H15ClN2O3S/c1-12(2,8-16)7-15-19(17,18)10-4-3-9(6-14)11(13)5-10/h3-5,15-16H,7-8H2,1-2H3
InChIKeyZRRFLKIFYBYKQO-UHFFFAOYSA-N
MW302.78 g/mol
LogP1.51
Rot. Bonds5

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

3-chloro-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide (PubChem CID 112703641) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide
PubChem CID112703641
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name3-chloro-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide
SMILESCC(C)(CO)CNS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H15ClN2O3S/c1-12(2,8-16)7-15-19(17,18)10-4-3-9(6-14)11(13)5-10/h3-5,15-16H,7-8H2,1-2H3
InChIKeyZRRFLKIFYBYKQO-UHFFFAOYSA-N
XLogP1.51
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide
CID 112686409
N-(2-amino-2-methylpropyl)-3-chloro-4-cyanobenzenesulfonamide;hydrochloride
CID 75431033
2-[(3-chloro-4-cyanophenyl)sulfonylamino]acetic acid
CID 112685913
3-chloro-4-cyano-N-(6-hydroxyhexyl)benzenesulfonamide
CID 103918322
3-chloro-4-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 103833830
3-chloro-N-(2-chloroprop-2-enyl)-4-cyanobenzenesulfonamide
CID 115638510
N-(3-chloro-4-cyanophenyl)sulfonyl-2,2-dimethylpropanamide
CID 146125461
3-chloro-4-cyano-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 115755311
3-chloro-4-cyano-N-[2-(ethylamino)ethyl]benzenesulfonamide
CID 112703431
3-chloro-4-cyano-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 112690747
3-chloro-4-cyano-N-(3-methylsulfonylpropyl)benzenesulfonamide
CID 115591016
2-[(3-chloro-4-cyanophenyl)sulfonylamino]ethylurea
CID 112691993

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide (CID 112703641) is 3-chloro-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide is CC(C)(CO)CNS(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 3-chloro-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide?
The InChIKey is ZRRFLKIFYBYKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-12(2,8-16)7-15-19(17,18)10-4-3-9(6-14)11(13)5-10/h3-5,15-16H,7-8H2,1-2H3.
What are the key properties of 3-chloro-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide?
3-chloro-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide has a molecular weight of 302.78 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide is sourced from PubChem (CID 112703641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).