3-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-2-methoxy-5-(4H-triazol-4-yl)benzamide

C21H23FN4O4S — CID 163596176

IUPAC3-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-2-methoxy-5-(4H-triazol-4-yl)benzamide
SMILESCOc1c(CC(CCS(C)(=O)=O)c2ccc(F)cc2)cc(C2C=NN=N2)cc1C(N)=O
InChIInChI=1S/C21H23FN4O4S/c1-30-20-16(10-15(11-18(20)21(23)27)19-12-24-26-25-19)9-14(7-8-31(2,28)29)13-3-5-17(22)6-4-13/h3-6,10-12,14,19H,7-9H2,1-2H3,(H2,23,27)
InChIKeyGTPSWRWAOZHXPK-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.19
Rot. Bonds9

About 3-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-2-methoxy-5-(4H-triazol-4-yl)benzamide

3-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-2-methoxy-5-(4H-triazol-4-yl)benzamide (PubChem CID 163596176) has the molecular formula C21H23FN4O4S and a molecular weight of 446.50 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-2-methoxy-5-(4H-triazol-4-yl)benzamide.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-2-methoxy-5-(4H-triazol-4-yl)benzamide
PubChem CID163596176
Molecular FormulaC21H23FN4O4S
Molecular Weight446.50 g/mol
Exact Mass446.14
IUPAC Name3-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-2-methoxy-5-(4H-triazol-4-yl)benzamide
SMILESCOc1c(CC(CCS(C)(=O)=O)c2ccc(F)cc2)cc(C2C=NN=N2)cc1C(N)=O
InChIInChI=1S/C21H23FN4O4S/c1-30-20-16(10-15(11-18(20)21(23)27)19-12-24-26-25-19)9-14(7-8-31(2,28)29)13-3-5-17(22)6-4-13/h3-6,10-12,14,19H,7-9H2,1-2H3,(H2,23,27)
InChIKeyGTPSWRWAOZHXPK-UHFFFAOYSA-N
XLogP3.19
TPSA123.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-2-methoxy-5-(4H-triazol-4-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-2-methoxy-5-(4H-triazol-4-yl)benzamide?
The IUPAC name of 3-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-2-methoxy-5-(4H-triazol-4-yl)benzamide (CID 163596176) is 3-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-2-methoxy-5-(4H-triazol-4-yl)benzamide.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-2-methoxy-5-(4H-triazol-4-yl)benzamide?
The canonical SMILES for 3-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-2-methoxy-5-(4H-triazol-4-yl)benzamide is COc1c(CC(CCS(C)(=O)=O)c2ccc(F)cc2)cc(C2C=NN=N2)cc1C(N)=O.
What is the InChIKey of 3-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-2-methoxy-5-(4H-triazol-4-yl)benzamide?
The InChIKey is GTPSWRWAOZHXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O4S/c1-30-20-16(10-15(11-18(20)21(23)27)19-12-24-26-25-19)9-14(7-8-31(2,28)29)13-3-5-17(22)6-4-13/h3-6,10-12,14,19H,7-9H2,1-2H3,(H2,23,27).
What are the key properties of 3-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-2-methoxy-5-(4H-triazol-4-yl)benzamide?
3-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-2-methoxy-5-(4H-triazol-4-yl)benzamide has a molecular weight of 446.50 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-2-methoxy-5-(4H-triazol-4-yl)benzamide is sourced from PubChem (CID 163596176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).