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

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Related Compounds

2-(4-ethylanilino)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 164621917
2-(4-fluoro-N-methylsulfonylanilino)-N-(3-methylphenyl)acetamide
CID 846944
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-6-oxo-1H-pyridine-3-carboxamide
CID 3576110
2-{4-[(4-fluorophenyl)sulfonyl]piperazin-1-yl}-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3244408
N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[(3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide
CID 44463116
N,N-Diethyl-2-[(3-fluoro-benzenesulfonyl)-p-tolyl-amino]-acetamide
CID 44580809
N,N-Diethyl-2-[(toluene-2-sulfonyl)-p-tolyl-amino]-acetamide
CID 44581169
N,N-Diethyl-2-[(toluene-3-sulfonyl)-p-tolyl-amino]-acetamide
CID 44581172
N~1~-(3,4-dimethylphenyl)-N~2~-[(4-fluorophenyl)sulfonyl]glycinamide
CID 894117
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 3573716
N-[4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide
CID 646423
N-Ethyl-2-[(4-methylsulfanyl-benzenesulfonyl)-p-tolyl-amino]-acetamide
CID 653351

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).