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

C14H18F2N4O2S — CID 71973898

IUPAC2,4-difluoro-5-methyl-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzenesulfonamide
SMILESCc1nc(C(NS(=O)(=O)c2cc(C)c(F)cc2F)C(C)C)n[nH]1
InChIInChI=1S/C14H18F2N4O2S/c1-7(2)13(14-17-9(4)18-19-14)20-23(21,22)12-5-8(3)10(15)6-11(12)16/h5-7,13,20H,1-4H3,(H,17,18,19)
InChIKeyJNTSNQVNKANXSI-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.38
Rot. Bonds5

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

2,4-difluoro-5-methyl-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzenesulfonamide (PubChem CID 71973898) has the molecular formula C14H18F2N4O2S and a molecular weight of 344.39 g/mol. Its IUPAC name is 2,4-difluoro-5-methyl-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-5-methyl-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzenesulfonamide
PubChem CID71973898
Molecular FormulaC14H18F2N4O2S
Molecular Weight344.39 g/mol
Exact Mass344.11
IUPAC Name2,4-difluoro-5-methyl-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzenesulfonamide
SMILESCc1nc(C(NS(=O)(=O)c2cc(C)c(F)cc2F)C(C)C)n[nH]1
InChIInChI=1S/C14H18F2N4O2S/c1-7(2)13(14-17-9(4)18-19-14)20-23(21,22)12-5-8(3)10(15)6-11(12)16/h5-7,13,20H,1-4H3,(H,17,18,19)
InChIKeyJNTSNQVNKANXSI-UHFFFAOYSA-N
XLogP2.38
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-methyl-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-5-methyl-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzenesulfonamide (CID 71973898) is 2,4-difluoro-5-methyl-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-5-methyl-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-5-methyl-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzenesulfonamide is Cc1nc(C(NS(=O)(=O)c2cc(C)c(F)cc2F)C(C)C)n[nH]1.
What is the InChIKey of 2,4-difluoro-5-methyl-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzenesulfonamide?
The InChIKey is JNTSNQVNKANXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N4O2S/c1-7(2)13(14-17-9(4)18-19-14)20-23(21,22)12-5-8(3)10(15)6-11(12)16/h5-7,13,20H,1-4H3,(H,17,18,19).
What are the key properties of 2,4-difluoro-5-methyl-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzenesulfonamide?
2,4-difluoro-5-methyl-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzenesulfonamide has a molecular weight of 344.39 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-methyl-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 71973898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).