3,5-difluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzenesulfonamide

C13H10F2N4O2S2 — CID 122276069

IUPAC3,5-difluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1cn(-c2ccsc2)nn1)c1cc(F)cc(F)c1
InChIInChI=1S/C13H10F2N4O2S2/c14-9-3-10(15)5-13(4-9)23(20,21)16-6-11-7-19(18-17-11)12-1-2-22-8-12/h1-5,7-8,16H,6H2
InChIKeyBBHDVRRIBHIMRS-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.09
Rot. Bonds5

About 3,5-difluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzenesulfonamide

3,5-difluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzenesulfonamide (PubChem CID 122276069) has the molecular formula C13H10F2N4O2S2 and a molecular weight of 356.38 g/mol. Its IUPAC name is 3,5-difluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3,5-difluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzenesulfonamide
PubChem CID122276069
Molecular FormulaC13H10F2N4O2S2
Molecular Weight356.38 g/mol
Exact Mass356.02
IUPAC Name3,5-difluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1cn(-c2ccsc2)nn1)c1cc(F)cc(F)c1
InChIInChI=1S/C13H10F2N4O2S2/c14-9-3-10(15)5-13(4-9)23(20,21)16-6-11-7-19(18-17-11)12-1-2-22-8-12/h1-5,7-8,16H,6H2
InChIKeyBBHDVRRIBHIMRS-UHFFFAOYSA-N
XLogP2.09
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 3,5-difluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzenesulfonamide (CID 122276069) is 3,5-difluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3,5-difluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3,5-difluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzenesulfonamide is O=S(=O)(NCc1cn(-c2ccsc2)nn1)c1cc(F)cc(F)c1.
What is the InChIKey of 3,5-difluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is BBHDVRRIBHIMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N4O2S2/c14-9-3-10(15)5-13(4-9)23(20,21)16-6-11-7-19(18-17-11)12-1-2-22-8-12/h1-5,7-8,16H,6H2.
What are the key properties of 3,5-difluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzenesulfonamide?
3,5-difluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 356.38 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 122276069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).