2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(2,2,2-trifluoroethyl)acetamide

C17H24F3N3O4S — CID 55364781

IUPAC2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCC(=O)NCC(F)(F)F
InChIInChI=1S/C17H24F3N3O4S/c1-27-15-7-6-13(28(25,26)23-8-4-2-3-5-9-23)10-14(15)21-11-16(24)22-12-17(18,19)20/h6-7,10,21H,2-5,8-9,11-12H2,1H3,(H,22,24)
InChIKeyQGBZHQHOKFCZQH-UHFFFAOYSA-N
MW423.46 g/mol
LogP2.35
Rot. Bonds7

About 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(2,2,2-trifluoroethyl)acetamide

2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 55364781) has the molecular formula C17H24F3N3O4S and a molecular weight of 423.46 g/mol. Its IUPAC name is 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID55364781
Molecular FormulaC17H24F3N3O4S
Molecular Weight423.46 g/mol
Exact Mass423.14
IUPAC Name2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCC(=O)NCC(F)(F)F
InChIInChI=1S/C17H24F3N3O4S/c1-27-15-7-6-13(28(25,26)23-8-4-2-3-5-9-23)10-14(15)21-11-16(24)22-12-17(18,19)20/h6-7,10,21H,2-5,8-9,11-12H2,1H3,(H,22,24)
InChIKeyQGBZHQHOKFCZQH-UHFFFAOYSA-N
XLogP2.35
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1-cyanocyclohexyl)acetamide
CID 43016000
2-(4-fluoroanilino)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 9098686
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-piperidin-1-ylacetamide
CID 8894862
2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-1-(3-methylpiperidin-1-yl)ethanone
CID 42975014
2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 55364871
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27209925
2-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]amino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 167757415
2-[2-(dimethylamino)-5-piperidin-1-ylsulfonylanilino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 26440019
2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-1-(2-methylmorpholin-4-yl)ethanone
CID 55478397
2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 40797160
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 8902014
ethyl 4-[[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]amino]benzoate
CID 24614979

Frequently Asked Questions

What is the IUPAC name of 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(2,2,2-trifluoroethyl)acetamide (CID 55364781) is 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(2,2,2-trifluoroethyl)acetamide is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCC(=O)NCC(F)(F)F.
What is the InChIKey of 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is QGBZHQHOKFCZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O4S/c1-27-15-7-6-13(28(25,26)23-8-4-2-3-5-9-23)10-14(15)21-11-16(24)22-12-17(18,19)20/h6-7,10,21H,2-5,8-9,11-12H2,1H3,(H,22,24).
What are the key properties of 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(2,2,2-trifluoroethyl)acetamide?
2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 423.46 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 55364781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).