2-(4-acetyl-3-fluorophenyl)sulfonyl-1-(4-amino-3,3-dimethylpiperidin-1-yl)ethanone

C17H23FN2O4S — CID 120815698

IUPAC2-(4-acetyl-3-fluorophenyl)sulfonyl-1-(4-amino-3,3-dimethylpiperidin-1-yl)ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)CC(=O)N2CCC(N)C(C)(C)C2)cc1F
InChIInChI=1S/C17H23FN2O4S/c1-11(21)13-5-4-12(8-14(13)18)25(23,24)9-16(22)20-7-6-15(19)17(2,3)10-20/h4-5,8,15H,6-7,9-10,19H2,1-3H3
InChIKeyFIEICACBUIQHMV-UHFFFAOYSA-N
MW370.45 g/mol
LogP1.39
Rot. Bonds4

About 2-(4-acetyl-3-fluorophenyl)sulfonyl-1-(4-amino-3,3-dimethylpiperidin-1-yl)ethanone

2-(4-acetyl-3-fluorophenyl)sulfonyl-1-(4-amino-3,3-dimethylpiperidin-1-yl)ethanone (PubChem CID 120815698) has the molecular formula C17H23FN2O4S and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-(4-acetyl-3-fluorophenyl)sulfonyl-1-(4-amino-3,3-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-acetyl-3-fluorophenyl)sulfonyl-1-(4-amino-3,3-dimethylpiperidin-1-yl)ethanone
PubChem CID120815698
Molecular FormulaC17H23FN2O4S
Molecular Weight370.45 g/mol
Exact Mass370.14
IUPAC Name2-(4-acetyl-3-fluorophenyl)sulfonyl-1-(4-amino-3,3-dimethylpiperidin-1-yl)ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)CC(=O)N2CCC(N)C(C)(C)C2)cc1F
InChIInChI=1S/C17H23FN2O4S/c1-11(21)13-5-4-12(8-14(13)18)25(23,24)9-16(22)20-7-6-15(19)17(2,3)10-20/h4-5,8,15H,6-7,9-10,19H2,1-3H3
InChIKeyFIEICACBUIQHMV-UHFFFAOYSA-N
XLogP1.39
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylethanone;hydrochloride
CID 120818733
2-(4-acetyl-3-fluorophenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119490592
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone;hydrochloride
CID 120816781
(4-amino-3,3-dimethylpiperidin-1-yl)-(2,4-difluorophenyl)methanone
CID 115276649
N-[4-(4-amino-3,3-dimethylpiperidin-1-yl)-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide
CID 120820249
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2,4-dichlorophenyl)ethanone
CID 120818845
(4-amino-3,3-dimethylpiperidin-1-yl)-(2,5-difluorophenyl)methanone
CID 115276648
5-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-3-fluoro-2-methoxybenzenesulfonamide
CID 120818508
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone
CID 120818565
N-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide;hydrochloride
CID 120815224
N-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide;hydrochloride
CID 120818811
2-(5-acetyl-2-methoxyphenyl)-1-(4-amino-3,3-dimethylpiperidin-1-yl)ethanone
CID 120817845

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-3-fluorophenyl)sulfonyl-1-(4-amino-3,3-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(4-acetyl-3-fluorophenyl)sulfonyl-1-(4-amino-3,3-dimethylpiperidin-1-yl)ethanone (CID 120815698) is 2-(4-acetyl-3-fluorophenyl)sulfonyl-1-(4-amino-3,3-dimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(4-acetyl-3-fluorophenyl)sulfonyl-1-(4-amino-3,3-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(4-acetyl-3-fluorophenyl)sulfonyl-1-(4-amino-3,3-dimethylpiperidin-1-yl)ethanone is CC(=O)c1ccc(S(=O)(=O)CC(=O)N2CCC(N)C(C)(C)C2)cc1F.
What is the InChIKey of 2-(4-acetyl-3-fluorophenyl)sulfonyl-1-(4-amino-3,3-dimethylpiperidin-1-yl)ethanone?
The InChIKey is FIEICACBUIQHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O4S/c1-11(21)13-5-4-12(8-14(13)18)25(23,24)9-16(22)20-7-6-15(19)17(2,3)10-20/h4-5,8,15H,6-7,9-10,19H2,1-3H3.
What are the key properties of 2-(4-acetyl-3-fluorophenyl)sulfonyl-1-(4-amino-3,3-dimethylpiperidin-1-yl)ethanone?
2-(4-acetyl-3-fluorophenyl)sulfonyl-1-(4-amino-3,3-dimethylpiperidin-1-yl)ethanone has a molecular weight of 370.45 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-3-fluorophenyl)sulfonyl-1-(4-amino-3,3-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 120815698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).