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

C18H18F2N4O2S — CID 53008627

IUPAC2,5-difluoro-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESCc1ccc(Cc2nc(CCNS(=O)(=O)c3cc(F)ccc3F)n[nH]2)cc1
InChIInChI=1S/C18H18F2N4O2S/c1-12-2-4-13(5-3-12)10-18-22-17(23-24-18)8-9-21-27(25,26)16-11-14(19)6-7-15(16)20/h2-7,11,21H,8-10H2,1H3,(H,22,23,24)
InChIKeyMJQLZKVHTOSOBQ-UHFFFAOYSA-N
MW392.43 g/mol
LogP2.50
Rot. Bonds7

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

2,5-difluoro-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (PubChem CID 53008627) has the molecular formula C18H18F2N4O2S and a molecular weight of 392.43 g/mol. Its IUPAC name is 2,5-difluoro-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
PubChem CID53008627
Molecular FormulaC18H18F2N4O2S
Molecular Weight392.43 g/mol
Exact Mass392.11
IUPAC Name2,5-difluoro-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESCc1ccc(Cc2nc(CCNS(=O)(=O)c3cc(F)ccc3F)n[nH]2)cc1
InChIInChI=1S/C18H18F2N4O2S/c1-12-2-4-13(5-3-12)10-18-22-17(23-24-18)8-9-21-27(25,26)16-11-14(19)6-7-15(16)20/h2-7,11,21H,8-10H2,1H3,(H,22,23,24)
InChIKeyMJQLZKVHTOSOBQ-UHFFFAOYSA-N
XLogP2.50
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of 2,5-difluoro-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (CID 53008627) is 2,5-difluoro-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is Cc1ccc(Cc2nc(CCNS(=O)(=O)c3cc(F)ccc3F)n[nH]2)cc1.
What is the InChIKey of 2,5-difluoro-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The InChIKey is MJQLZKVHTOSOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O2S/c1-12-2-4-13(5-3-12)10-18-22-17(23-24-18)8-9-21-27(25,26)16-11-14(19)6-7-15(16)20/h2-7,11,21H,8-10H2,1H3,(H,22,23,24).
What are the key properties of 2,5-difluoro-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
2,5-difluoro-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide has a molecular weight of 392.43 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 53008627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).