4-[3-chloro-4-(hydroxymethyl)phenoxy]-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide

C19H13ClFN3O4S — CID 86271138

IUPAC4-[3-chloro-4-(hydroxymethyl)phenoxy]-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(CO)c(Cl)c1
InChIInChI=1S/C19H13ClFN3O4S/c20-17-8-15(3-1-12(17)11-25)28-18-5-4-16(7-13(18)9-22)29(26,27)24-19-6-2-14(21)10-23-19/h1-8,10,25H,11H2,(H,23,24)
InChIKeyLSWMNYFPGSRIIB-UHFFFAOYSA-N
MW433.85 g/mol
LogP3.83
Rot. Bonds6

About 4-[3-chloro-4-(hydroxymethyl)phenoxy]-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide

4-[3-chloro-4-(hydroxymethyl)phenoxy]-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 86271138) has the molecular formula C19H13ClFN3O4S and a molecular weight of 433.85 g/mol. Its IUPAC name is 4-[3-chloro-4-(hydroxymethyl)phenoxy]-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-chloro-4-(hydroxymethyl)phenoxy]-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID86271138
Molecular FormulaC19H13ClFN3O4S
Molecular Weight433.85 g/mol
Exact Mass433.03
IUPAC Name4-[3-chloro-4-(hydroxymethyl)phenoxy]-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(CO)c(Cl)c1
InChIInChI=1S/C19H13ClFN3O4S/c20-17-8-15(3-1-12(17)11-25)28-18-5-4-16(7-13(18)9-22)29(26,27)24-19-6-2-14(21)10-23-19/h1-8,10,25H,11H2,(H,23,24)
InChIKeyLSWMNYFPGSRIIB-UHFFFAOYSA-N
XLogP3.83
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.85
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[3-chloro-4-(hydroxymethyl)phenoxy]-3-cyano-N-(5-fluoro-2-pyridinyl)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 4-[3-chloro-4-(hydroxymethyl)phenoxy]-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 4-[3-chloro-4-(hydroxymethyl)phenoxy]-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide (CID 86271138) is 4-[3-chloro-4-(hydroxymethyl)phenoxy]-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 4-[3-chloro-4-(hydroxymethyl)phenoxy]-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 4-[3-chloro-4-(hydroxymethyl)phenoxy]-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(CO)c(Cl)c1.
What is the InChIKey of 4-[3-chloro-4-(hydroxymethyl)phenoxy]-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is LSWMNYFPGSRIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3O4S/c20-17-8-15(3-1-12(17)11-25)28-18-5-4-16(7-13(18)9-22)29(26,27)24-19-6-2-14(21)10-23-19/h1-8,10,25H,11H2,(H,23,24).
What are the key properties of 4-[3-chloro-4-(hydroxymethyl)phenoxy]-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
4-[3-chloro-4-(hydroxymethyl)phenoxy]-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 433.85 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(hydroxymethyl)phenoxy]-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 86271138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).