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

C13H19F2NO3S — CID 75431301

IUPAC3,4-difluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
SMILESCC(C)(C)C(CCO)NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H19F2NO3S/c1-13(2,3)12(6-7-17)16-20(18,19)9-4-5-10(14)11(15)8-9/h4-5,8,12,16-17H,6-7H2,1-3H3
InChIKeyNCHGMVNVYRROJY-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.04
Rot. Bonds5

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

3,4-difluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide (PubChem CID 75431301) has the molecular formula C13H19F2NO3S and a molecular weight of 307.36 g/mol. Its IUPAC name is 3,4-difluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
PubChem CID75431301
Molecular FormulaC13H19F2NO3S
Molecular Weight307.36 g/mol
Exact Mass307.11
IUPAC Name3,4-difluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
SMILESCC(C)(C)C(CCO)NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H19F2NO3S/c1-13(2,3)12(6-7-17)16-20(18,19)9-4-5-10(14)11(15)8-9/h4-5,8,12,16-17H,6-7H2,1-3H3
InChIKeyNCHGMVNVYRROJY-UHFFFAOYSA-N
XLogP2.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,3,4-trifluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 103833824
4-bromo-2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 104919134
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-methylbenzenesulfonamide
CID 103833861
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 103833742
4-(bromomethyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 106353477
3-chloro-4-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 103833830
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1H-pyrrole-3-sulfonamide
CID 106353453
2-amino-5-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 106348107
4-chloro-N-(1-hydroxy-3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 21078717
N-(1-amino-4-methylpentan-3-yl)-3,4-difluorobenzenesulfonamide
CID 106357386
3-amino-5-chloro-2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 106348102
5-chloro-2-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 103833845

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide (CID 75431301) is 3,4-difluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide is CC(C)(C)C(CCO)NS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide?
The InChIKey is NCHGMVNVYRROJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO3S/c1-13(2,3)12(6-7-17)16-20(18,19)9-4-5-10(14)11(15)8-9/h4-5,8,12,16-17H,6-7H2,1-3H3.
What are the key properties of 3,4-difluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide?
3,4-difluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide has a molecular weight of 307.36 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide is sourced from PubChem (CID 75431301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).