3-chloro-4-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide

C14H19ClN2O3S — CID 103833830

IUPAC3-chloro-4-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
SMILESCC(C)(C)C(CCO)NS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H19ClN2O3S/c1-14(2,3)13(6-7-18)17-21(19,20)11-5-4-10(9-16)12(15)8-11/h4-5,8,13,17-18H,6-7H2,1-3H3
InChIKeyURUOVEFDMKTGAV-UHFFFAOYSA-N
MW330.84 g/mol
LogP2.29
Rot. Bonds5

About 3-chloro-4-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide

3-chloro-4-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide (PubChem CID 103833830) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
PubChem CID103833830
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Name3-chloro-4-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
SMILESCC(C)(C)C(CCO)NS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H19ClN2O3S/c1-14(2,3)13(6-7-18)17-21(19,20)11-5-4-10(9-16)12(15)8-11/h4-5,8,13,17-18H,6-7H2,1-3H3
InChIKeyURUOVEFDMKTGAV-UHFFFAOYSA-N
XLogP2.29
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 103833845
3-chloro-4-cyano-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 115755311
3-chloro-4-cyano-N-propan-2-ylbenzenesulfonamide
CID 112684851
3,4-difluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 75431301
3-chloro-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide
CID 112703641
3-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide
CID 112686409
3-chloro-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 103861189
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-methylbenzenesulfonamide
CID 103833861
N-(3-chloro-4-cyanophenyl)sulfonyl-2,2-dimethylpropanamide
CID 146125461
methyl (2S)-2-[(3-chloro-4-cyanophenyl)sulfonylamino]propanoate
CID 87040378
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 103833742
N-(2-amino-2-methylpropyl)-3-chloro-4-cyanobenzenesulfonamide;hydrochloride
CID 75431033

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide (CID 103833830) is 3-chloro-4-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide is CC(C)(C)C(CCO)NS(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 3-chloro-4-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide?
The InChIKey is URUOVEFDMKTGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c1-14(2,3)13(6-7-18)17-21(19,20)11-5-4-10(9-16)12(15)8-11/h4-5,8,13,17-18H,6-7H2,1-3H3.
What are the key properties of 3-chloro-4-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide?
3-chloro-4-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide has a molecular weight of 330.84 g/mol, XLogP of 2.29, 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-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide is sourced from PubChem (CID 103833830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).