[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate

C23H28N2O6S — CID 2636856

IUPAC[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
SMILESCOc1ccccc1CNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C
InChIInChI=1S/C23H28N2O6S/c1-17-10-11-19(32(28,29)25-12-6-3-7-13-25)14-20(17)23(27)31-16-22(26)24-15-18-8-4-5-9-21(18)30-2/h4-5,8-11,14H,3,6-7,12-13,15-16H2,1-2H3,(H,24,26)
InChIKeySEPKUCRAOOBFNA-UHFFFAOYSA-N
MW460.55 g/mol
LogP2.65
Rot. Bonds8

About [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate

[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 2636856) has the molecular formula C23H28N2O6S and a molecular weight of 460.55 g/mol. Its IUPAC name is [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
PubChem CID2636856
Molecular FormulaC23H28N2O6S
Molecular Weight460.55 g/mol
Exact Mass460.17
IUPAC Name[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
SMILESCOc1ccccc1CNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C
InChIInChI=1S/C23H28N2O6S/c1-17-10-11-19(32(28,29)25-12-6-3-7-13-25)14-20(17)23(27)31-16-22(26)24-15-18-8-4-5-9-21(18)30-2/h4-5,8-11,14H,3,6-7,12-13,15-16H2,1-2H3,(H,24,26)
InChIKeySEPKUCRAOOBFNA-UHFFFAOYSA-N
XLogP2.65
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509286
[2-oxo-2-(pentylamino)ethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 9339792
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 4842229
2-bromo-N-[(2-methoxyphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26734286
2-methoxy-N-[(2-methylphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590884
[2-(2-methoxyanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599302
N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 33112136
5-(azepan-1-ylsulfonyl)-2-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 28590332
5-(azepan-1-ylsulfonyl)-N-[(2-ethoxyphenyl)methyl]-2-methoxybenzamide
CID 30380560
(5-acetyl-2-methoxyphenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2636169
[2-(carbamoylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 2115623
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 55316042

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate (CID 2636856) is [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate is COc1ccccc1CNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C.
What is the InChIKey of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is SEPKUCRAOOBFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6S/c1-17-10-11-19(32(28,29)25-12-6-3-7-13-25)14-20(17)23(27)31-16-22(26)24-15-18-8-4-5-9-21(18)30-2/h4-5,8-11,14H,3,6-7,12-13,15-16H2,1-2H3,(H,24,26).
What are the key properties of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 460.55 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2636856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).