[2-(2-methylanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate

C22H26N2O5S — CID 2568479

IUPAC[2-(2-methylanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccccc1NC(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C22H26N2O5S/c1-16-8-4-5-9-19(16)23-21(25)15-29-22(26)18-11-10-17(2)20(14-18)30(27,28)24-12-6-3-7-13-24/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3,(H,23,25)
InChIKeyFODGBVTZLNHMOF-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.27
Rot. Bonds6

About [2-(2-methylanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate

[2-(2-methylanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 2568479) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
PubChem CID2568479
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccccc1NC(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C22H26N2O5S/c1-16-8-4-5-9-19(16)23-21(25)15-29-22(26)18-11-10-17(2)20(14-18)30(27,28)24-12-6-3-7-13-24/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3,(H,23,25)
InChIKeyFODGBVTZLNHMOF-UHFFFAOYSA-N
XLogP3.27
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate (CID 2568479) is [2-(2-methylanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate is Cc1ccccc1NC(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is FODGBVTZLNHMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-16-8-4-5-9-19(16)23-21(25)15-29-22(26)18-11-10-17(2)20(14-18)30(27,28)24-12-6-3-7-13-24/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3,(H,23,25).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
[2-(2-methylanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 430.53 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2568479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).