[2-(4-fluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate

C23H27FN2O6S — CID 43028377

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2)cc1S(=O)(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C23H27FN2O6S/c1-15-10-16(2)13-26(12-15)33(29,30)21-11-17(4-9-20(21)31-3)23(28)32-14-22(27)25-19-7-5-18(24)6-8-19/h4-9,11,15-16H,10,12-14H2,1-3H3,(H,25,27)
InChIKeyZIRSNXWEBQMGQB-UHFFFAOYSA-N
MW478.54 g/mol
LogP3.30
Rot. Bonds7

About [2-(4-fluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate

[2-(4-fluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate (PubChem CID 43028377) has the molecular formula C23H27FN2O6S and a molecular weight of 478.54 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
PubChem CID43028377
Molecular FormulaC23H27FN2O6S
Molecular Weight478.54 g/mol
Exact Mass478.16
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2)cc1S(=O)(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C23H27FN2O6S/c1-15-10-16(2)13-26(12-15)33(29,30)21-11-17(4-9-20(21)31-3)23(28)32-14-22(27)25-19-7-5-18(24)6-8-19/h4-9,11,15-16H,10,12-14H2,1-3H3,(H,25,27)
InChIKeyZIRSNXWEBQMGQB-UHFFFAOYSA-N
XLogP3.30
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
CID 43028384
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
CID 43028400
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
CID 43028404
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 42964549
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(5-fluoro-2-methylphenyl)-4-methoxybenzamide
CID 46520248
[2-(2,5-difluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509137
[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 27998227
[2-(3-acetylanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 4675674
[2-(3-methoxyanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55305639
[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
CID 43028380
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-ethoxy-4-methoxybenzamide
CID 51279171
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 4854960

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate (CID 43028377) is [2-(4-fluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2)cc1S(=O)(=O)N1CC(C)CC(C)C1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate?
The InChIKey is ZIRSNXWEBQMGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O6S/c1-15-10-16(2)13-26(12-15)33(29,30)21-11-17(4-9-20(21)31-3)23(28)32-14-22(27)25-19-7-5-18(24)6-8-19/h4-9,11,15-16H,10,12-14H2,1-3H3,(H,25,27).
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate?
[2-(4-fluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate has a molecular weight of 478.54 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate is sourced from PubChem (CID 43028377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).