3-chloro-2-fluoro-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide

C12H17ClFNO3S — CID 53245325

IUPAC3-chloro-2-fluoro-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide
SMILESCC(C)C[C@H](CO)NS(=O)(=O)c1cccc(Cl)c1F
InChIInChI=1S/C12H17ClFNO3S/c1-8(2)6-9(7-16)15-19(17,18)11-5-3-4-10(13)12(11)14/h3-5,8-9,15-16H,6-7H2,1-2H3/t9-/m1/s1
InChIKeyJCGFDUUSHFPYNN-SECBINFHSA-N
MW309.79 g/mol
LogP2.16
Rot. Bonds6

About 3-chloro-2-fluoro-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide

3-chloro-2-fluoro-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide (PubChem CID 53245325) has the molecular formula C12H17ClFNO3S and a molecular weight of 309.79 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide
PubChem CID53245325
Molecular FormulaC12H17ClFNO3S
Molecular Weight309.79 g/mol
Exact Mass309.06
IUPAC Name3-chloro-2-fluoro-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide
SMILESCC(C)C[C@H](CO)NS(=O)(=O)c1cccc(Cl)c1F
InChIInChI=1S/C12H17ClFNO3S/c1-8(2)6-9(7-16)15-19(17,18)11-5-3-4-10(13)12(11)14/h3-5,8-9,15-16H,6-7H2,1-2H3/t9-/m1/s1
InChIKeyJCGFDUUSHFPYNN-SECBINFHSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-fluoro-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide (CID 53245325) is 3-chloro-2-fluoro-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-fluoro-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-fluoro-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide is CC(C)C[C@H](CO)NS(=O)(=O)c1cccc(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide?
The InChIKey is JCGFDUUSHFPYNN-SECBINFHSA-N. The full InChI is InChI=1S/C12H17ClFNO3S/c1-8(2)6-9(7-16)15-19(17,18)11-5-3-4-10(13)12(11)14/h3-5,8-9,15-16H,6-7H2,1-2H3/t9-/m1/s1.
What are the key properties of 3-chloro-2-fluoro-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide?
3-chloro-2-fluoro-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide has a molecular weight of 309.79 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide is sourced from PubChem (CID 53245325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).