3-chloro-4-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide

C12H17ClFNO3S — CID 106169609

IUPAC3-chloro-4-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide
SMILESCCC(C)(CCO)NS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNO3S/c1-3-12(2,6-7-16)15-19(17,18)9-4-5-11(14)10(13)8-9/h4-5,8,15-16H,3,6-7H2,1-2H3
InChIKeyIYDMNJLHWDHCGX-UHFFFAOYSA-N
MW309.79 g/mol
LogP2.31
Rot. Bonds6

About 3-chloro-4-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide

3-chloro-4-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide (PubChem CID 106169609) has the molecular formula C12H17ClFNO3S and a molecular weight of 309.79 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide
PubChem CID106169609
Molecular FormulaC12H17ClFNO3S
Molecular Weight309.79 g/mol
Exact Mass309.06
IUPAC Name3-chloro-4-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide
SMILESCCC(C)(CCO)NS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNO3S/c1-3-12(2,6-7-16)15-19(17,18)9-4-5-11(14)10(13)8-9/h4-5,8,15-16H,3,6-7H2,1-2H3
InChIKeyIYDMNJLHWDHCGX-UHFFFAOYSA-N
XLogP2.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dichloro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide
CID 106169954
4-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)-3-nitrobenzenesulfonamide
CID 106169656
4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-3-nitrobenzenesulfonamide
CID 106170126
3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-fluorobenzenesulfonamide
CID 107847991
N-(1-hydroxy-3-methylpentan-3-yl)-4-propan-2-ylbenzenesulfonamide
CID 106169794
3-chloro-4-(hydroxymethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106331656
N-(1-chloro-2-methylbutan-2-yl)-3,4-difluorobenzenesulfonamide
CID 65032918
3-bromo-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide
CID 106169573
N-(1-hydroxy-3-methylpentan-3-yl)-4-methoxy-3-methylbenzenesulfonamide
CID 106169800
4-amino-2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide
CID 106165228
3-[(3-chloro-4-fluorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid
CID 65266269
N-(1-hydroxy-3-methylpentan-3-yl)-3-propanoylbenzenesulfonamide
CID 106173679

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide (CID 106169609) is 3-chloro-4-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide is CCC(C)(CCO)NS(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide?
The InChIKey is IYDMNJLHWDHCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO3S/c1-3-12(2,6-7-16)15-19(17,18)9-4-5-11(14)10(13)8-9/h4-5,8,15-16H,3,6-7H2,1-2H3.
What are the key properties of 3-chloro-4-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide?
3-chloro-4-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide has a molecular weight of 309.79 g/mol, XLogP of 2.31, 6 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-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide is sourced from PubChem (CID 106169609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).