4-fluoro-N-(2-hydroxy-2,4-dimethylhexan-3-yl)benzenesulfonamide

C14H22FNO3S — CID 21078753

IUPAC4-fluoro-N-(2-hydroxy-2,4-dimethylhexan-3-yl)benzenesulfonamide
SMILESCCC(C)C(NS(=O)(=O)c1ccc(F)cc1)C(C)(C)O
InChIInChI=1S/C14H22FNO3S/c1-5-10(2)13(14(3,4)17)16-20(18,19)12-8-6-11(15)7-9-12/h6-10,13,16-17H,5H2,1-4H3
InChIKeyTXPSKRJJVIRYIT-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.29
Rot. Bonds6

About 4-fluoro-N-(2-hydroxy-2,4-dimethylhexan-3-yl)benzenesulfonamide

4-fluoro-N-(2-hydroxy-2,4-dimethylhexan-3-yl)benzenesulfonamide (PubChem CID 21078753) has the molecular formula C14H22FNO3S and a molecular weight of 303.40 g/mol. Its IUPAC name is 4-fluoro-N-(2-hydroxy-2,4-dimethylhexan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(2-hydroxy-2,4-dimethylhexan-3-yl)benzenesulfonamide
PubChem CID21078753
Molecular FormulaC14H22FNO3S
Molecular Weight303.40 g/mol
Exact Mass303.13
IUPAC Name4-fluoro-N-(2-hydroxy-2,4-dimethylhexan-3-yl)benzenesulfonamide
SMILESCCC(C)C(NS(=O)(=O)c1ccc(F)cc1)C(C)(C)O
InChIInChI=1S/C14H22FNO3S/c1-5-10(2)13(14(3,4)17)16-20(18,19)12-8-6-11(15)7-9-12/h6-10,13,16-17H,5H2,1-4H3
InChIKeyTXPSKRJJVIRYIT-UHFFFAOYSA-N
XLogP2.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]benzenesulfonamide
CID 10084784
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]benzenesulfonamide
CID 25263453
2,6-difluoro-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide
CID 45480006
(2S)-3-methyl-2-(p-tolylsulfonylamino)butanol
CID 10106521
4-chloro-N-[(3S,4S)-2-hydroxy-2,4-dimethylhexan-3-yl]benzenesulfonamide
CID 25263466
2-{[(4-Fluorophenyl)sulfonyl]amino}-4-methylpentanoic acid
CID 2774746
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-methylbenzenesulfonamide
CID 25263445
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 25263446
N-(2-cyclopropyl-2-hydroxypropyl)-3-fluorobenzenesulfonamide
CID 52992773
(S)-2-(4-fluoro-benzenesulfonylamino)-4-methyl-pentanoic acid
CID 6933576
2-fluoro-N-(4-hydroxy-2-methylbutyl)benzenesulfonamide
CID 66090189
4-fluoro-N-[4-(1-hydroxycyclobutyl)but-3-ynyl]benzenesulfonamide
CID 139256692

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-hydroxy-2,4-dimethylhexan-3-yl)benzenesulfonamide?
The IUPAC name of 4-fluoro-N-(2-hydroxy-2,4-dimethylhexan-3-yl)benzenesulfonamide (CID 21078753) is 4-fluoro-N-(2-hydroxy-2,4-dimethylhexan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(2-hydroxy-2,4-dimethylhexan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(2-hydroxy-2,4-dimethylhexan-3-yl)benzenesulfonamide is CCC(C)C(NS(=O)(=O)c1ccc(F)cc1)C(C)(C)O.
What is the InChIKey of 4-fluoro-N-(2-hydroxy-2,4-dimethylhexan-3-yl)benzenesulfonamide?
The InChIKey is TXPSKRJJVIRYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO3S/c1-5-10(2)13(14(3,4)17)16-20(18,19)12-8-6-11(15)7-9-12/h6-10,13,16-17H,5H2,1-4H3.
What are the key properties of 4-fluoro-N-(2-hydroxy-2,4-dimethylhexan-3-yl)benzenesulfonamide?
4-fluoro-N-(2-hydroxy-2,4-dimethylhexan-3-yl)benzenesulfonamide has a molecular weight of 303.40 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2-hydroxy-2,4-dimethylhexan-3-yl)benzenesulfonamide is sourced from PubChem (CID 21078753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).