[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate

C22H26N2O6S — CID 2715372

IUPAC[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESCOc1ccccc1CNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C22H26N2O6S/c1-29-20-11-4-3-8-18(20)15-23-21(25)16-30-22(26)17-9-7-10-19(14-17)31(27,28)24-12-5-2-6-13-24/h3-4,7-11,14H,2,5-6,12-13,15-16H2,1H3,(H,23,25)
InChIKeyCWZGVKJFWWEGDE-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.34
Rot. Bonds8

About [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate

[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 2715372) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
PubChem CID2715372
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESCOc1ccccc1CNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C22H26N2O6S/c1-29-20-11-4-3-8-18(20)15-23-21(25)16-30-22(26)17-9-7-10-19(14-17)31(27,28)24-12-5-2-6-13-24/h3-4,7-11,14H,2,5-6,12-13,15-16H2,1H3,(H,23,25)
InChIKeyCWZGVKJFWWEGDE-UHFFFAOYSA-N
XLogP2.34
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate (CID 2715372) is [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate is COc1ccccc1CNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is CWZGVKJFWWEGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-29-20-11-4-3-8-18(20)15-23-21(25)16-30-22(26)17-9-7-10-19(14-17)31(27,28)24-12-5-2-6-13-24/h3-4,7-11,14H,2,5-6,12-13,15-16H2,1H3,(H,23,25).
What are the key properties of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 446.53 g/mol, XLogP of 2.34, 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] 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2715372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).