4-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzenesulfonamide

C13H11FN4O2S2 — CID 122276010

IUPAC4-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1cn(-c2ccsc2)nn1)c1ccc(F)cc1
InChIInChI=1S/C13H11FN4O2S2/c14-10-1-3-13(4-2-10)22(19,20)15-7-11-8-18(17-16-11)12-5-6-21-9-12/h1-6,8-9,15H,7H2
InChIKeyGCUBQLTWOCPECX-UHFFFAOYSA-N
MW338.39 g/mol
LogP1.95
Rot. Bonds5

About 4-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzenesulfonamide

4-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzenesulfonamide (PubChem CID 122276010) has the molecular formula C13H11FN4O2S2 and a molecular weight of 338.39 g/mol. Its IUPAC name is 4-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzenesulfonamide
PubChem CID122276010
Molecular FormulaC13H11FN4O2S2
Molecular Weight338.39 g/mol
Exact Mass338.03
IUPAC Name4-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1cn(-c2ccsc2)nn1)c1ccc(F)cc1
InChIInChI=1S/C13H11FN4O2S2/c14-10-1-3-13(4-2-10)22(19,20)15-7-11-8-18(17-16-11)12-5-6-21-9-12/h1-6,8-9,15H,7H2
InChIKeyGCUBQLTWOCPECX-UHFFFAOYSA-N
XLogP1.95
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzenesulfonamide (CID 122276010) is 4-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzenesulfonamide is O=S(=O)(NCc1cn(-c2ccsc2)nn1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is GCUBQLTWOCPECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O2S2/c14-10-1-3-13(4-2-10)22(19,20)15-7-11-8-18(17-16-11)12-5-6-21-9-12/h1-6,8-9,15H,7H2.
What are the key properties of 4-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzenesulfonamide?
4-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 338.39 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 122276010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).