3-chloro-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide

C12H17ClFNO3S — CID 55082647

IUPAC3-chloro-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
SMILESCCC(CC)(CO)NS(=O)(=O)c1cccc(Cl)c1F
InChIInChI=1S/C12H17ClFNO3S/c1-3-12(4-2,8-16)15-19(17,18)10-7-5-6-9(13)11(10)14/h5-7,15-16H,3-4,8H2,1-2H3
InChIKeyORZSYWJGGQLPNP-UHFFFAOYSA-N
MW309.79 g/mol
LogP2.31
Rot. Bonds6

About 3-chloro-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide

3-chloro-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide (PubChem CID 55082647) has the molecular formula C12H17ClFNO3S and a molecular weight of 309.79 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
PubChem CID55082647
Molecular FormulaC12H17ClFNO3S
Molecular Weight309.79 g/mol
Exact Mass309.06
IUPAC Name3-chloro-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
SMILESCCC(CC)(CO)NS(=O)(=O)c1cccc(Cl)c1F
InChIInChI=1S/C12H17ClFNO3S/c1-3-12(4-2,8-16)15-19(17,18)10-7-5-6-9(13)11(10)14/h5-7,15-16H,3-4,8H2,1-2H3
InChIKeyORZSYWJGGQLPNP-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

Analyze 3-chloro-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide (CID 55082647) is 3-chloro-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide is CCC(CC)(CO)NS(=O)(=O)c1cccc(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide?
The InChIKey is ORZSYWJGGQLPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO3S/c1-3-12(4-2,8-16)15-19(17,18)10-7-5-6-9(13)11(10)14/h5-7,15-16H,3-4,8H2,1-2H3.
What are the key properties of 3-chloro-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide?
3-chloro-2-fluoro-N-[3-(hydroxymethyl)pentan-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-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide is sourced from PubChem (CID 55082647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).