4-[2-(cyanomethyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide

C17H12FN3O2S2 — CID 22912337

IUPAC4-[2-(cyanomethyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide
SMILESN#CCc1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C17H12FN3O2S2/c18-13-5-1-12(2-6-13)17-16(21-15(24-17)9-10-19)11-3-7-14(8-4-11)25(20,22)23/h1-8H,9H2,(H2,20,22,23)
InChIKeyJKTDWKCKUUZDFL-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.33
Rot. Bonds4

About 4-[2-(cyanomethyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide

4-[2-(cyanomethyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide (PubChem CID 22912337) has the molecular formula C17H12FN3O2S2 and a molecular weight of 373.43 g/mol. Its IUPAC name is 4-[2-(cyanomethyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(cyanomethyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide
PubChem CID22912337
Molecular FormulaC17H12FN3O2S2
Molecular Weight373.43 g/mol
Exact Mass373.04
IUPAC Name4-[2-(cyanomethyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide
SMILESN#CCc1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C17H12FN3O2S2/c18-13-5-1-12(2-6-13)17-16(21-15(24-17)9-10-19)11-3-7-14(8-4-11)25(20,22)23/h1-8H,9H2,(H2,20,22,23)
InChIKeyJKTDWKCKUUZDFL-UHFFFAOYSA-N
XLogP3.33
TPSA96.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyanomethyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide?
The IUPAC name of 4-[2-(cyanomethyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide (CID 22912337) is 4-[2-(cyanomethyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(cyanomethyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-(cyanomethyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide is N#CCc1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(F)cc2)s1.
What is the InChIKey of 4-[2-(cyanomethyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide?
The InChIKey is JKTDWKCKUUZDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O2S2/c18-13-5-1-12(2-6-13)17-16(21-15(24-17)9-10-19)11-3-7-14(8-4-11)25(20,22)23/h1-8H,9H2,(H2,20,22,23).
What are the key properties of 4-[2-(cyanomethyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide?
4-[2-(cyanomethyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide has a molecular weight of 373.43 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyanomethyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 22912337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).