3-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-methoxybenzenesulfonamide

C12H18FNO4S — CID 115363072

IUPAC3-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(C)(C)CO)cc1F
InChIInChI=1S/C12H18FNO4S/c1-12(2,8-15)7-14-19(16,17)9-4-5-11(18-3)10(13)6-9/h4-6,14-15H,7-8H2,1-3H3
InChIKeyCQBYAIIWPRABEB-UHFFFAOYSA-N
MW291.34 g/mol
LogP1.13
Rot. Bonds6

About 3-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-methoxybenzenesulfonamide

3-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-methoxybenzenesulfonamide (PubChem CID 115363072) has the molecular formula C12H18FNO4S and a molecular weight of 291.34 g/mol. Its IUPAC name is 3-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-methoxybenzenesulfonamide
PubChem CID115363072
Molecular FormulaC12H18FNO4S
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC Name3-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(C)(C)CO)cc1F
InChIInChI=1S/C12H18FNO4S/c1-12(2,8-15)7-14-19(16,17)9-4-5-11(18-3)10(13)6-9/h4-6,14-15H,7-8H2,1-3H3
InChIKeyCQBYAIIWPRABEB-UHFFFAOYSA-N
XLogP1.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-N-(1-hydroxy-2-methylbutan-2-yl)-4-methoxybenzenesulfonamide
CID 64557210
N-(3-hydroxy-2,2-dimethylpropyl)-2,5-dimethoxybenzenesulfonamide
CID 3771736
3-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methoxybenzoic acid
CID 115358266
3-fluoro-N-(3-hydroxybutyl)-4-methoxybenzenesulfonamide
CID 64912268
3-bromo-N-(2,2-difluoro-3-hydroxypropyl)-4-methoxybenzenesulfonamide
CID 104858845
3-fluoro-N-[3-(2-hydroxyethoxy)propyl]-4-methoxybenzenesulfonamide
CID 104600565
3-fluoro-4-methoxy-N-(2-methoxy-2-phenylbutyl)benzenesulfonamide
CID 71810764
3-fluoro-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 37478597
4-tert-butyl-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide
CID 115362965
N-(3-hydroxy-2,2-dimethylpropyl)-4-methylbenzenesulfonamide
CID 5174849
3-fluoro-4-methoxy-N-[2-(methylamino)propyl]benzenesulfonamide
CID 120824953
3-fluoro-N-[2-(2-hydroxyethyl)pentyl]-4-methoxybenzenesulfonamide
CID 103836369

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-methoxybenzenesulfonamide?
The IUPAC name of 3-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-methoxybenzenesulfonamide (CID 115363072) is 3-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCC(C)(C)CO)cc1F.
What is the InChIKey of 3-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-methoxybenzenesulfonamide?
The InChIKey is CQBYAIIWPRABEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO4S/c1-12(2,8-15)7-14-19(16,17)9-4-5-11(18-3)10(13)6-9/h4-6,14-15H,7-8H2,1-3H3.
What are the key properties of 3-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-methoxybenzenesulfonamide?
3-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-methoxybenzenesulfonamide has a molecular weight of 291.34 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 115363072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).