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

C23H26F2N2O6S — CID 43028384

IUPAC[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2)cc1S(=O)(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C23H26F2N2O6S/c1-14-8-15(2)12-27(11-14)34(30,31)21-9-16(4-7-20(21)32-3)23(29)33-13-22(28)26-17-5-6-18(24)19(25)10-17/h4-7,9-10,14-15H,8,11-13H2,1-3H3,(H,26,28)
InChIKeyOJWCALWQCKTZSR-UHFFFAOYSA-N
MW496.53 g/mol
LogP3.44
Rot. Bonds7

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

[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate (PubChem CID 43028384) has the molecular formula C23H26F2N2O6S and a molecular weight of 496.53 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
PubChem CID43028384
Molecular FormulaC23H26F2N2O6S
Molecular Weight496.53 g/mol
Exact Mass496.15
IUPAC Name[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2)cc1S(=O)(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C23H26F2N2O6S/c1-14-8-15(2)12-27(11-14)34(30,31)21-9-16(4-7-20(21)32-3)23(29)33-13-22(28)26-17-5-6-18(24)19(25)10-17/h4-7,9-10,14-15H,8,11-13H2,1-3H3,(H,26,28)
InChIKeyOJWCALWQCKTZSR-UHFFFAOYSA-N
XLogP3.44
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate with MolForge

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
CID 43028377
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
CID 43028400
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 42964549
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
CID 43028404
[2-(3-acetylanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 4675674
[2-(3-chloroanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596432
[2-(2,5-difluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509137
[2-(3-methoxyanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55305639
N-(3,4-difluorophenyl)-3-[(6-hydroxy-2-methyl-1,4-oxazepan-4-yl)sulfonyl]-4-methoxybenzamide
CID 118230129
[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-(2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509340

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate?
The IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate (CID 43028384) is [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate.
What is the SMILES notation for [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate?
The canonical SMILES for [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2)cc1S(=O)(=O)N1CC(C)CC(C)C1.
What is the InChIKey of [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate?
The InChIKey is OJWCALWQCKTZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O6S/c1-14-8-15(2)12-27(11-14)34(30,31)21-9-16(4-7-20(21)32-3)23(29)33-13-22(28)26-17-5-6-18(24)19(25)10-17/h4-7,9-10,14-15H,8,11-13H2,1-3H3,(H,26,28).
What are the key properties of [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate?
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate has a molecular weight of 496.53 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate is sourced from PubChem (CID 43028384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).