4-[4-(fluoromethyl)phenyl]-N-(2-methoxyethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide

C21H25FN4O3S — CID 70850281

IUPAC4-[4-(fluoromethyl)phenyl]-N-(2-methoxyethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide
SMILESCOCCN(C(C)(C)c1cn[nH]n1)S(=O)(=O)c1ccc(-c2ccc(CF)cc2)cc1
InChIInChI=1S/C21H25FN4O3S/c1-21(2,20-15-23-25-24-20)26(12-13-29-3)30(27,28)19-10-8-18(9-11-19)17-6-4-16(14-22)5-7-17/h4-11,15H,12-14H2,1-3H3,(H,23,24,25)
InChIKeyPLSJTUMZOXWHTL-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.51
Rot. Bonds9

About 4-[4-(fluoromethyl)phenyl]-N-(2-methoxyethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide

4-[4-(fluoromethyl)phenyl]-N-(2-methoxyethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide (PubChem CID 70850281) has the molecular formula C21H25FN4O3S and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-[4-(fluoromethyl)phenyl]-N-(2-methoxyethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(fluoromethyl)phenyl]-N-(2-methoxyethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide
PubChem CID70850281
Molecular FormulaC21H25FN4O3S
Molecular Weight432.52 g/mol
Exact Mass432.16
IUPAC Name4-[4-(fluoromethyl)phenyl]-N-(2-methoxyethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide
SMILESCOCCN(C(C)(C)c1cn[nH]n1)S(=O)(=O)c1ccc(-c2ccc(CF)cc2)cc1
InChIInChI=1S/C21H25FN4O3S/c1-21(2,20-15-23-25-24-20)26(12-13-29-3)30(27,28)19-10-8-18(9-11-19)17-6-4-16(14-22)5-7-17/h4-11,15H,12-14H2,1-3H3,(H,23,24,25)
InChIKeyPLSJTUMZOXWHTL-UHFFFAOYSA-N
XLogP3.51
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(fluoromethyl)phenyl]-N-(2-methoxyethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(fluoromethyl)phenyl]-N-(2-methoxyethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide (CID 70850281) is 4-[4-(fluoromethyl)phenyl]-N-(2-methoxyethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(fluoromethyl)phenyl]-N-(2-methoxyethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(fluoromethyl)phenyl]-N-(2-methoxyethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide is COCCN(C(C)(C)c1cn[nH]n1)S(=O)(=O)c1ccc(-c2ccc(CF)cc2)cc1.
What is the InChIKey of 4-[4-(fluoromethyl)phenyl]-N-(2-methoxyethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide?
The InChIKey is PLSJTUMZOXWHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3S/c1-21(2,20-15-23-25-24-20)26(12-13-29-3)30(27,28)19-10-8-18(9-11-19)17-6-4-16(14-22)5-7-17/h4-11,15H,12-14H2,1-3H3,(H,23,24,25).
What are the key properties of 4-[4-(fluoromethyl)phenyl]-N-(2-methoxyethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide?
4-[4-(fluoromethyl)phenyl]-N-(2-methoxyethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide has a molecular weight of 432.52 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(fluoromethyl)phenyl]-N-(2-methoxyethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 70850281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).