5-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-3-fluoro-2-methoxybenzenesulfonamide

C16H24FN3O4S — CID 120818508

IUPAC5-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-3-fluoro-2-methoxybenzenesulfonamide
SMILESCOc1c(F)cc(CC(=O)N2CCC(N)C(C)(C)C2)cc1S(N)(=O)=O
InChIInChI=1S/C16H24FN3O4S/c1-16(2)9-20(5-4-13(16)18)14(21)8-10-6-11(17)15(24-3)12(7-10)25(19,22)23/h6-7,13H,4-5,8-9,18H2,1-3H3,(H2,19,22,23)
InChIKeyQDXKZMIXUHPVIN-UHFFFAOYSA-N
MW373.45 g/mol
LogP0.61
Rot. Bonds4

About 5-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-3-fluoro-2-methoxybenzenesulfonamide

5-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-3-fluoro-2-methoxybenzenesulfonamide (PubChem CID 120818508) has the molecular formula C16H24FN3O4S and a molecular weight of 373.45 g/mol. Its IUPAC name is 5-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-3-fluoro-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-3-fluoro-2-methoxybenzenesulfonamide
PubChem CID120818508
Molecular FormulaC16H24FN3O4S
Molecular Weight373.45 g/mol
Exact Mass373.15
IUPAC Name5-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-3-fluoro-2-methoxybenzenesulfonamide
SMILESCOc1c(F)cc(CC(=O)N2CCC(N)C(C)(C)C2)cc1S(N)(=O)=O
InChIInChI=1S/C16H24FN3O4S/c1-16(2)9-20(5-4-13(16)18)14(21)8-10-6-11(17)15(24-3)12(7-10)25(19,22)23/h6-7,13H,4-5,8-9,18H2,1-3H3,(H2,19,22,23)
InChIKeyQDXKZMIXUHPVIN-UHFFFAOYSA-N
XLogP0.61
TPSA115.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3-methoxy-4-methylphenyl)ethanone
CID 120815207
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone;hydrochloride
CID 120816781
4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-2-fluorobenzenesulfonamide;hydrochloride
CID 120818154
2-(4-acetyl-3-fluorophenyl)sulfonyl-1-(4-amino-3,3-dimethylpiperidin-1-yl)ethanone
CID 120815698
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2,4-dichlorophenyl)ethanone
CID 120818845
2-(5-acetyl-2-methoxyphenyl)-1-(4-amino-3,3-dimethylpiperidin-1-yl)ethanone
CID 120817845
3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-methoxybenzenesulfonamide
CID 120816046
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2-methoxyanilino)ethanone;dihydrochloride
CID 120813930
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 120815209
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone;hydrochloride
CID 120815208
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone
CID 120818565
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylethanone;hydrochloride
CID 120818733

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-3-fluoro-2-methoxybenzenesulfonamide?
The IUPAC name of 5-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-3-fluoro-2-methoxybenzenesulfonamide (CID 120818508) is 5-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-3-fluoro-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-3-fluoro-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-3-fluoro-2-methoxybenzenesulfonamide is COc1c(F)cc(CC(=O)N2CCC(N)C(C)(C)C2)cc1S(N)(=O)=O.
What is the InChIKey of 5-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-3-fluoro-2-methoxybenzenesulfonamide?
The InChIKey is QDXKZMIXUHPVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O4S/c1-16(2)9-20(5-4-13(16)18)14(21)8-10-6-11(17)15(24-3)12(7-10)25(19,22)23/h6-7,13H,4-5,8-9,18H2,1-3H3,(H2,19,22,23).
What are the key properties of 5-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-3-fluoro-2-methoxybenzenesulfonamide?
5-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-3-fluoro-2-methoxybenzenesulfonamide has a molecular weight of 373.45 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-3-fluoro-2-methoxybenzenesulfonamide is sourced from PubChem (CID 120818508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).