3-chloro-4-fluoro-N-(2-hydroxy-2-methyl-4-phenylbutyl)benzenesulfonamide

C17H19ClFNO3S — CID 90498613

IUPAC3-chloro-4-fluoro-N-(2-hydroxy-2-methyl-4-phenylbutyl)benzenesulfonamide
SMILESCC(O)(CCc1ccccc1)CNS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H19ClFNO3S/c1-17(21,10-9-13-5-3-2-4-6-13)12-20-24(22,23)14-7-8-16(19)15(18)11-14/h2-8,11,20-21H,9-10,12H2,1H3
InChIKeyPGZDBGNRUQIGJA-UHFFFAOYSA-N
MW371.86 g/mol
LogP3.14
Rot. Bonds7

About 3-chloro-4-fluoro-N-(2-hydroxy-2-methyl-4-phenylbutyl)benzenesulfonamide

3-chloro-4-fluoro-N-(2-hydroxy-2-methyl-4-phenylbutyl)benzenesulfonamide (PubChem CID 90498613) has the molecular formula C17H19ClFNO3S and a molecular weight of 371.86 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-(2-hydroxy-2-methyl-4-phenylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-(2-hydroxy-2-methyl-4-phenylbutyl)benzenesulfonamide
PubChem CID90498613
Molecular FormulaC17H19ClFNO3S
Molecular Weight371.86 g/mol
Exact Mass371.08
IUPAC Name3-chloro-4-fluoro-N-(2-hydroxy-2-methyl-4-phenylbutyl)benzenesulfonamide
SMILESCC(O)(CCc1ccccc1)CNS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H19ClFNO3S/c1-17(21,10-9-13-5-3-2-4-6-13)12-20-24(22,23)14-7-8-16(19)15(18)11-14/h2-8,11,20-21H,9-10,12H2,1H3
InChIKeyPGZDBGNRUQIGJA-UHFFFAOYSA-N
XLogP3.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-hydroxy-2-methyl-4-phenylbutyl)benzenesulfonamide
CID 90498566
N-(2-hydroxy-2-methyl-4-phenylbutyl)-4-nitrobenzenesulfonamide
CID 90498603
1-(2,5-difluorophenyl)-N-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]methanesulfonamide
CID 95986127
N-(2-hydroxy-2-methyl-4-phenylbutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 90498631
3-[(3-chloro-4-fluorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid
CID 65266269
4-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxy-3-methylbutanoic acid
CID 66003945
2-[(3-chloro-4-fluorophenyl)sulfonylamino]acetic acid
CID 697755
3-chloro-N-(2-hydroxy-2-methylpentyl)-4-methoxybenzenesulfonamide
CID 103835335
3-chloro-N-[(4-chlorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 26945724
3-chloro-4-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide
CID 106169609
3-chloro-N-[(2-chlorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 3348028
3-chloro-4-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 3482248

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-(2-hydroxy-2-methyl-4-phenylbutyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-(2-hydroxy-2-methyl-4-phenylbutyl)benzenesulfonamide (CID 90498613) is 3-chloro-4-fluoro-N-(2-hydroxy-2-methyl-4-phenylbutyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-(2-hydroxy-2-methyl-4-phenylbutyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-(2-hydroxy-2-methyl-4-phenylbutyl)benzenesulfonamide is CC(O)(CCc1ccccc1)CNS(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-(2-hydroxy-2-methyl-4-phenylbutyl)benzenesulfonamide?
The InChIKey is PGZDBGNRUQIGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO3S/c1-17(21,10-9-13-5-3-2-4-6-13)12-20-24(22,23)14-7-8-16(19)15(18)11-14/h2-8,11,20-21H,9-10,12H2,1H3.
What are the key properties of 3-chloro-4-fluoro-N-(2-hydroxy-2-methyl-4-phenylbutyl)benzenesulfonamide?
3-chloro-4-fluoro-N-(2-hydroxy-2-methyl-4-phenylbutyl)benzenesulfonamide has a molecular weight of 371.86 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-(2-hydroxy-2-methyl-4-phenylbutyl)benzenesulfonamide is sourced from PubChem (CID 90498613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).