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

C21H23F3N4O3S — CID 24823184

IUPACN-(2-methoxyethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCOCCN(C(C)(C)c1cn[nH]n1)S(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H23F3N4O3S/c1-20(2,19-14-25-27-26-19)28(12-13-31-3)32(29,30)18-10-6-16(7-11-18)15-4-8-17(9-5-15)21(22,23)24/h4-11,14H,12-13H2,1-3H3,(H,25,26,27)
InChIKeySUHJMVJLBMSCOJ-UHFFFAOYSA-N
MW468.50 g/mol
LogP4.06
Rot. Bonds8

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

N-(2-methoxyethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 24823184) has the molecular formula C21H23F3N4O3S and a molecular weight of 468.50 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID24823184
Molecular FormulaC21H23F3N4O3S
Molecular Weight468.50 g/mol
Exact Mass468.14
IUPAC NameN-(2-methoxyethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCOCCN(C(C)(C)c1cn[nH]n1)S(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H23F3N4O3S/c1-20(2,19-14-25-27-26-19)28(12-13-31-3)32(29,30)18-10-6-16(7-11-18)15-4-8-17(9-5-15)21(22,23)24/h4-11,14H,12-13H2,1-3H3,(H,25,26,27)
InChIKeySUHJMVJLBMSCOJ-UHFFFAOYSA-N
XLogP4.06
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of N-(2-methoxyethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide (CID 24823184) is N-(2-methoxyethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-(2-methoxyethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-(2-methoxyethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide is COCCN(C(C)(C)c1cn[nH]n1)S(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-(2-methoxyethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is SUHJMVJLBMSCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3S/c1-20(2,19-14-25-27-26-19)28(12-13-31-3)32(29,30)18-10-6-16(7-11-18)15-4-8-17(9-5-15)21(22,23)24/h4-11,14H,12-13H2,1-3H3,(H,25,26,27).
What are the key properties of N-(2-methoxyethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
N-(2-methoxyethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 468.50 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 24823184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).