2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

C17H23F3N4O4S — CID 30572073

IUPAC2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESO=C(CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NC(=O)NCC(F)(F)F
InChIInChI=1S/C17H23F3N4O4S/c18-17(19,20)12-22-16(26)23-15(25)11-21-13-5-7-14(8-6-13)29(27,28)24-9-3-1-2-4-10-24/h5-8,21H,1-4,9-12H2,(H2,22,23,25,26)
InChIKeyZWEJVIIMJZMCKD-UHFFFAOYSA-N
MW436.46 g/mol
LogP2.05
Rot. Bonds6

About 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (PubChem CID 30572073) has the molecular formula C17H23F3N4O4S and a molecular weight of 436.46 g/mol. Its IUPAC name is 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
PubChem CID30572073
Molecular FormulaC17H23F3N4O4S
Molecular Weight436.46 g/mol
Exact Mass436.14
IUPAC Name2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESO=C(CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NC(=O)NCC(F)(F)F
InChIInChI=1S/C17H23F3N4O4S/c18-17(19,20)12-22-16(26)23-15(25)11-21-13-5-7-14(8-6-13)29(27,28)24-9-3-1-2-4-10-24/h5-8,21H,1-4,9-12H2,(H2,22,23,25,26)
InChIKeyZWEJVIIMJZMCKD-UHFFFAOYSA-N
XLogP2.05
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(azepan-1-ylsulfonyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide
CID 31054392
2-[4-(azepan-1-ylsulfonyl)anilino]-N-(4-methylphenyl)acetamide
CID 31054307
2-[4-(azepan-1-ylsulfonyl)anilino]-N-(3,5-difluorophenyl)acetamide
CID 42067264
N-(3,4-difluorophenyl)-2-(4-piperidin-1-ylsulfonylanilino)acetamide
CID 9083905
N-(2-fluorophenyl)-2-(4-piperidin-1-ylsulfonylanilino)acetamide
CID 9083962
2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(2,2,2-trifluoroethyl)acetamide
CID 55364781
2-(4-fluoroanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824126
1-[2-[4-(azepan-1-ylsulfonyl)anilino]acetyl]imidazolidin-2-one
CID 155945598
2-(4-bromoanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824094
2-[4-(azepan-1-ylsulfonyl)anilino]-1-(4-chlorophenyl)ethanone
CID 110825269
2-(4-methoxyanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824089
N-[(1S)-1-phenylethyl]-2-(4-pyrrolidin-1-ylsulfonylanilino)acetamide
CID 9083684

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The IUPAC name of 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (CID 30572073) is 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The canonical SMILES for 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is O=C(CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NC(=O)NCC(F)(F)F.
What is the InChIKey of 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The InChIKey is ZWEJVIIMJZMCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O4S/c18-17(19,20)12-22-16(26)23-15(25)11-21-13-5-7-14(8-6-13)29(27,28)24-9-3-1-2-4-10-24/h5-8,21H,1-4,9-12H2,(H2,22,23,25,26).
What are the key properties of 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide has a molecular weight of 436.46 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is sourced from PubChem (CID 30572073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).