2,5-difluoro-4-methyl-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]benzenesulfonamide

C14H16F2N4O3S — CID 154767675

IUPAC2,5-difluoro-4-methyl-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]benzenesulfonamide
SMILESCc1cc(F)c(S(=O)(=O)NC[C@@H]2CCO[C@@H]2c2ncn[nH]2)cc1F
InChIInChI=1S/C14H16F2N4O3S/c1-8-4-11(16)12(5-10(8)15)24(21,22)19-6-9-2-3-23-13(9)14-17-7-18-20-14/h4-5,7,9,13,19H,2-3,6H2,1H3,(H,17,18,20)/t9-,13-/m0/s1
InChIKeyNKRMMUQUPOWYMS-ZANVPECISA-N
MW358.37 g/mol
LogP1.45
Rot. Bonds5

About 2,5-difluoro-4-methyl-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]benzenesulfonamide

2,5-difluoro-4-methyl-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]benzenesulfonamide (PubChem CID 154767675) has the molecular formula C14H16F2N4O3S and a molecular weight of 358.37 g/mol. Its IUPAC name is 2,5-difluoro-4-methyl-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-4-methyl-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]benzenesulfonamide
PubChem CID154767675
Molecular FormulaC14H16F2N4O3S
Molecular Weight358.37 g/mol
Exact Mass358.09
IUPAC Name2,5-difluoro-4-methyl-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]benzenesulfonamide
SMILESCc1cc(F)c(S(=O)(=O)NC[C@@H]2CCO[C@@H]2c2ncn[nH]2)cc1F
InChIInChI=1S/C14H16F2N4O3S/c1-8-4-11(16)12(5-10(8)15)24(21,22)19-6-9-2-3-23-13(9)14-17-7-18-20-14/h4-5,7,9,13,19H,2-3,6H2,1H3,(H,17,18,20)/t9-,13-/m0/s1
InChIKeyNKRMMUQUPOWYMS-ZANVPECISA-N
XLogP1.45
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-methyl-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 2,5-difluoro-4-methyl-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]benzenesulfonamide (CID 154767675) is 2,5-difluoro-4-methyl-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-4-methyl-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-4-methyl-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]benzenesulfonamide is Cc1cc(F)c(S(=O)(=O)NC[C@@H]2CCO[C@@H]2c2ncn[nH]2)cc1F.
What is the InChIKey of 2,5-difluoro-4-methyl-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]benzenesulfonamide?
The InChIKey is NKRMMUQUPOWYMS-ZANVPECISA-N. The full InChI is InChI=1S/C14H16F2N4O3S/c1-8-4-11(16)12(5-10(8)15)24(21,22)19-6-9-2-3-23-13(9)14-17-7-18-20-14/h4-5,7,9,13,19H,2-3,6H2,1H3,(H,17,18,20)/t9-,13-/m0/s1.
What are the key properties of 2,5-difluoro-4-methyl-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]benzenesulfonamide?
2,5-difluoro-4-methyl-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]benzenesulfonamide has a molecular weight of 358.37 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-methyl-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 154767675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).