4-chloro-3-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide

C8H9ClFNO3S — CID 81462040

IUPAC4-chloro-3-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(F)c(Cl)c(CO)c1
InChIInChI=1S/C8H9ClFNO3S/c1-11-15(13,14)6-2-5(4-12)8(9)7(10)3-6/h2-3,11-12H,4H2,1H3
InChIKeyYECKVMNWSYMPKS-UHFFFAOYSA-N
MW253.68 g/mol
LogP0.88
Rot. Bonds3

About 4-chloro-3-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide

4-chloro-3-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide (PubChem CID 81462040) has the molecular formula C8H9ClFNO3S and a molecular weight of 253.68 g/mol. Its IUPAC name is 4-chloro-3-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide
PubChem CID81462040
Molecular FormulaC8H9ClFNO3S
Molecular Weight253.68 g/mol
Exact Mass253.00
IUPAC Name4-chloro-3-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(F)c(Cl)c(CO)c1
InChIInChI=1S/C8H9ClFNO3S/c1-11-15(13,14)6-2-5(4-12)8(9)7(10)3-6/h2-3,11-12H,4H2,1H3
InChIKeyYECKVMNWSYMPKS-UHFFFAOYSA-N
XLogP0.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-chloro-3-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide (CID 81462040) is 4-chloro-3-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-3-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-chloro-3-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cc(F)c(Cl)c(CO)c1.
What is the InChIKey of 4-chloro-3-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide?
The InChIKey is YECKVMNWSYMPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClFNO3S/c1-11-15(13,14)6-2-5(4-12)8(9)7(10)3-6/h2-3,11-12H,4H2,1H3.
What are the key properties of 4-chloro-3-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide?
4-chloro-3-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide has a molecular weight of 253.68 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 81462040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).