2-chloro-4-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide

C12H17ClFNO3S — CID 55082597

IUPAC2-chloro-4-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
SMILESCCC(CC)(CO)NS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C12H17ClFNO3S/c1-3-12(4-2,8-16)15-19(17,18)11-6-5-9(14)7-10(11)13/h5-7,15-16H,3-4,8H2,1-2H3
InChIKeyDJDWSHHSFIDPDJ-UHFFFAOYSA-N
MW309.79 g/mol
LogP2.31
Rot. Bonds6

About 2-chloro-4-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide

2-chloro-4-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide (PubChem CID 55082597) has the molecular formula C12H17ClFNO3S and a molecular weight of 309.79 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
PubChem CID55082597
Molecular FormulaC12H17ClFNO3S
Molecular Weight309.79 g/mol
Exact Mass309.06
IUPAC Name2-chloro-4-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
SMILESCCC(CC)(CO)NS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C12H17ClFNO3S/c1-3-12(4-2,8-16)15-19(17,18)11-6-5-9(14)7-10(11)13/h5-7,15-16H,3-4,8H2,1-2H3
InChIKeyDJDWSHHSFIDPDJ-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 2-chloro-4-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 2-chloro-4-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-4-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide (CID 55082597) is 2-chloro-4-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide is CCC(CC)(CO)NS(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide?
The InChIKey is DJDWSHHSFIDPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO3S/c1-3-12(4-2,8-16)15-19(17,18)11-6-5-9(14)7-10(11)13/h5-7,15-16H,3-4,8H2,1-2H3.
What are the key properties of 2-chloro-4-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide?
2-chloro-4-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 2-chloro-4-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide is sourced from PubChem (CID 55082597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).