4-fluoro-2-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide

C16H15FN4O2S2 — CID 24656485

IUPAC4-fluoro-2-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)Nc1ccc(Sc2nncn2C)cc1
InChIInChI=1S/C16H15FN4O2S2/c1-11-9-12(17)3-8-15(11)25(22,23)20-13-4-6-14(7-5-13)24-16-19-18-10-21(16)2/h3-10,20H,1-2H3
InChIKeyUWRQXRRCEVZMSQ-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.21
Rot. Bonds5

About 4-fluoro-2-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide

4-fluoro-2-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide (PubChem CID 24656485) has the molecular formula C16H15FN4O2S2 and a molecular weight of 378.45 g/mol. Its IUPAC name is 4-fluoro-2-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-2-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
PubChem CID24656485
Molecular FormulaC16H15FN4O2S2
Molecular Weight378.45 g/mol
Exact Mass378.06
IUPAC Name4-fluoro-2-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)Nc1ccc(Sc2nncn2C)cc1
InChIInChI=1S/C16H15FN4O2S2/c1-11-9-12(17)3-8-15(11)25(22,23)20-13-4-6-14(7-5-13)24-16-19-18-10-21(16)2/h3-10,20H,1-2H3
InChIKeyUWRQXRRCEVZMSQ-UHFFFAOYSA-N
XLogP3.21
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-2-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide (CID 24656485) is 4-fluoro-2-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-2-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-2-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(Sc2nncn2C)cc1.
What is the InChIKey of 4-fluoro-2-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide?
The InChIKey is UWRQXRRCEVZMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O2S2/c1-11-9-12(17)3-8-15(11)25(22,23)20-13-4-6-14(7-5-13)24-16-19-18-10-21(16)2/h3-10,20H,1-2H3.
What are the key properties of 4-fluoro-2-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide?
4-fluoro-2-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide has a molecular weight of 378.45 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 24656485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).