3,5-difluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide

C13H19F2NO3S — CID 103835521

IUPAC3,5-difluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
SMILESCC(C)(C)CC(O)CNS(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C13H19F2NO3S/c1-13(2,3)7-11(17)8-16-20(18,19)12-5-9(14)4-10(15)6-12/h4-6,11,16-17H,7-8H2,1-3H3
InChIKeyRVNVYKPOSTVXPM-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.04
Rot. Bonds5

About 3,5-difluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide

3,5-difluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide (PubChem CID 103835521) has the molecular formula C13H19F2NO3S and a molecular weight of 307.36 g/mol. Its IUPAC name is 3,5-difluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide.

Molecular Properties

Compound Name3,5-difluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
PubChem CID103835521
Molecular FormulaC13H19F2NO3S
Molecular Weight307.36 g/mol
Exact Mass307.11
IUPAC Name3,5-difluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
SMILESCC(C)(C)CC(O)CNS(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C13H19F2NO3S/c1-13(2,3)7-11(17)8-16-20(18,19)12-5-9(14)4-10(15)6-12/h4-6,11,16-17H,7-8H2,1-3H3
InChIKeyRVNVYKPOSTVXPM-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

N-(2-hydroxy-4,4-dimethylpentyl)-3,5-dimethylbenzenesulfonamide
CID 107155364
3-bromo-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 103835454
3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 103835429
4-(bromomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 107155426
4-amino-N-(2-hydroxy-4,4-dimethylpentyl)-2,6-dimethylbenzenesulfonamide
CID 107150700
3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)-4-methoxybenzenesulfonamide
CID 103835507
2-amino-3-fluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 107150701
3,5-difluoro-N-(3-hydroxybutyl)benzenesulfonamide
CID 64912060
N-(2-bromo-4,4-dimethylpentyl)-4-fluorobenzenesulfonamide
CID 107158082
5-cyano-N-(2-hydroxy-4,4-dimethylpentyl)-2-methylbenzenesulfonamide
CID 103835529
3-amino-N-(2-hydroxy-4,4-dimethylpentyl)-1-methylpyrazole-4-sulfonamide
CID 107150658
N-(2-hydroxy-4,4-dimethylpentyl)propane-1-sulfonamide
CID 56794319

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide?
The IUPAC name of 3,5-difluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide (CID 103835521) is 3,5-difluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide.
What is the SMILES notation for 3,5-difluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide?
The canonical SMILES for 3,5-difluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide is CC(C)(C)CC(O)CNS(=O)(=O)c1cc(F)cc(F)c1.
What is the InChIKey of 3,5-difluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide?
The InChIKey is RVNVYKPOSTVXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO3S/c1-13(2,3)7-11(17)8-16-20(18,19)12-5-9(14)4-10(15)6-12/h4-6,11,16-17H,7-8H2,1-3H3.
What are the key properties of 3,5-difluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide?
3,5-difluoro-N-(2-hydroxy-4,4-dimethylpentyl)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 3,5-difluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide is sourced from PubChem (CID 103835521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).