1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethanone

C25H32F3N3O3S — CID 110829205

IUPAC1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethanone
SMILESCN(C)C(CNCC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H32F3N3O3S/c1-30(2)23(19-10-12-21(13-11-19)25(26,27)28)17-29-18-24(32)20-8-7-9-22(16-20)35(33,34)31-14-5-3-4-6-15-31/h7-13,16,23,29H,3-6,14-15,17-18H2,1-2H3
InChIKeyZKIVYMAGOSTBPH-UHFFFAOYSA-N
MW511.61 g/mol
LogP4.35
Rot. Bonds9

About 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethanone

1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethanone (PubChem CID 110829205) has the molecular formula C25H32F3N3O3S and a molecular weight of 511.61 g/mol. Its IUPAC name is 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethanone.

Molecular Properties

Compound Name1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethanone
PubChem CID110829205
Molecular FormulaC25H32F3N3O3S
Molecular Weight511.61 g/mol
Exact Mass511.21
IUPAC Name1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethanone
SMILESCN(C)C(CNCC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H32F3N3O3S/c1-30(2)23(19-10-12-21(13-11-19)25(26,27)28)17-29-18-24(32)20-8-7-9-22(16-20)35(33,34)31-14-5-3-4-6-15-31/h7-13,16,23,29H,3-6,14-15,17-18H2,1-2H3
InChIKeyZKIVYMAGOSTBPH-UHFFFAOYSA-N
XLogP4.35
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.61
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethanone with MolForge

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Related Compounds

1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]ethanone
CID 110829171
2-[[2-(dimethylamino)-2-phenylethyl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829028
3-[2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-N,N-dimethylbenzenesulfonamide
CID 110828929
2-[[2-(diethylamino)-2-phenylethyl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829029
2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone
CID 110828522
2-[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829452
2-[(2-piperidin-1-yl-2-thiophen-2-ylethyl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829053
3-piperidin-1-ylsulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052335
2-[[2-(4-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829315
2-[[2-(diethylamino)-2-(4-methylphenyl)ethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829448
2-[[2-(diethylamino)-2-(4-methoxyphenyl)ethyl]amino]-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
CID 110829595
2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829873

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethanone?
The IUPAC name of 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethanone (CID 110829205) is 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethanone.
What is the SMILES notation for 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethanone?
The canonical SMILES for 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethanone is CN(C)C(CNCC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethanone?
The InChIKey is ZKIVYMAGOSTBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O3S/c1-30(2)23(19-10-12-21(13-11-19)25(26,27)28)17-29-18-24(32)20-8-7-9-22(16-20)35(33,34)31-14-5-3-4-6-15-31/h7-13,16,23,29H,3-6,14-15,17-18H2,1-2H3.
What are the key properties of 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethanone?
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethanone has a molecular weight of 511.61 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethanone is sourced from PubChem (CID 110829205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).