2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-fluorophenyl)acetamide

C21H26FN3O3S — CID 24819966

IUPAC2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-fluorophenyl)acetamide
SMILESCc1ccc(NCC(=O)Nc2cccc(F)c2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C21H26FN3O3S/c1-16-9-10-18(23-15-21(26)24-19-8-6-7-17(22)13-19)14-20(16)29(27,28)25-11-4-2-3-5-12-25/h6-10,13-14,23H,2-5,11-12,15H2,1H3,(H,24,26)
InChIKeyNHUORAWCZVCIRY-UHFFFAOYSA-N
MW419.52 g/mol
LogP3.75
Rot. Bonds6

About 2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-fluorophenyl)acetamide

2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-fluorophenyl)acetamide (PubChem CID 24819966) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-fluorophenyl)acetamide
PubChem CID24819966
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC Name2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-fluorophenyl)acetamide
SMILESCc1ccc(NCC(=O)Nc2cccc(F)c2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C21H26FN3O3S/c1-16-9-10-18(23-15-21(26)24-19-8-6-7-17(22)13-19)14-20(16)29(27,28)25-11-4-2-3-5-12-25/h6-10,13-14,23H,2-5,11-12,15H2,1H3,(H,24,26)
InChIKeyNHUORAWCZVCIRY-UHFFFAOYSA-N
XLogP3.75
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-fluorophenyl)acetamide 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 2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-fluorophenyl)acetamide (CID 24819966) is 2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-fluorophenyl)acetamide is Cc1ccc(NCC(=O)Nc2cccc(F)c2)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-fluorophenyl)acetamide?
The InChIKey is NHUORAWCZVCIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-16-9-10-18(23-15-21(26)24-19-8-6-7-17(22)13-19)14-20(16)29(27,28)25-11-4-2-3-5-12-25/h6-10,13-14,23H,2-5,11-12,15H2,1H3,(H,24,26).
What are the key properties of 2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-fluorophenyl)acetamide?
2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-fluorophenyl)acetamide has a molecular weight of 419.52 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 24819966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).