[2-(2-acetylanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate

C25H30N2O6S — CID 46822521

IUPAC[2-(2-acetylanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)c1cc(C)c(C)c(S(=O)(=O)N2CCC(C)CC2)c1
InChIInChI=1S/C25H30N2O6S/c1-16-9-11-27(12-10-16)34(31,32)23-14-20(13-17(2)18(23)3)25(30)33-15-24(29)26-22-8-6-5-7-21(22)19(4)28/h5-8,13-14,16H,9-12,15H2,1-4H3,(H,26,29)
InChIKeyBHXQKMGVZWKYCF-UHFFFAOYSA-N
MW486.59 g/mol
LogP3.72
Rot. Bonds7

About [2-(2-acetylanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate

[2-(2-acetylanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 46822521) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is [2-(2-acetylanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-(2-acetylanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID46822521
Molecular FormulaC25H30N2O6S
Molecular Weight486.59 g/mol
Exact Mass486.18
IUPAC Name[2-(2-acetylanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)c1cc(C)c(C)c(S(=O)(=O)N2CCC(C)CC2)c1
InChIInChI=1S/C25H30N2O6S/c1-16-9-11-27(12-10-16)34(31,32)23-14-20(13-17(2)18(23)3)25(30)33-15-24(29)26-22-8-6-5-7-21(22)19(4)28/h5-8,13-14,16H,9-12,15H2,1-4H3,(H,26,29)
InChIKeyBHXQKMGVZWKYCF-UHFFFAOYSA-N
XLogP3.72
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 46822544
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 46822567
[2-(2,4-difluoroanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 46822557
[2-(3-fluoroanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 27577417
(2-amino-2-oxoethyl) 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 27577234
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 46609115
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 46822599
[2-(2-bromoanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30522169
[2-(2-acetylanilino)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41150970
[2-(2-acetylanilino)-2-oxoethyl] 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55322245
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 27577632
2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]benzoic acid
CID 23795276

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate (CID 46822521) is [2-(2-acetylanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [2-(2-acetylanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [2-(2-acetylanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate is CC(=O)c1ccccc1NC(=O)COC(=O)c1cc(C)c(C)c(S(=O)(=O)N2CCC(C)CC2)c1.
What is the InChIKey of [2-(2-acetylanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is BHXQKMGVZWKYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6S/c1-16-9-11-27(12-10-16)34(31,32)23-14-20(13-17(2)18(23)3)25(30)33-15-24(29)26-22-8-6-5-7-21(22)19(4)28/h5-8,13-14,16H,9-12,15H2,1-4H3,(H,26,29).
What are the key properties of [2-(2-acetylanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate?
[2-(2-acetylanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 486.59 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetylanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 46822521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).