[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate

C22H26N2O6S — CID 2364265

IUPAC[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(CNC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C22H26N2O6S/c1-29-19-9-5-17(6-10-19)15-23-21(25)16-30-22(26)18-7-11-20(12-8-18)31(27,28)24-13-3-2-4-14-24/h5-12H,2-4,13-16H2,1H3,(H,23,25)
InChIKeyYRSIWWNWSFODOM-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.34
Rot. Bonds8

About [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate (PubChem CID 2364265) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
PubChem CID2364265
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(CNC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C22H26N2O6S/c1-29-19-9-5-17(6-10-19)15-23-21(25)16-30-22(26)18-7-11-20(12-8-18)31(27,28)24-13-3-2-4-14-24/h5-12H,2-4,13-16H2,1H3,(H,23,25)
InChIKeyYRSIWWNWSFODOM-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-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate (CID 2364265) is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate is COc1ccc(CNC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The InChIKey is YRSIWWNWSFODOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-29-19-9-5-17(6-10-19)15-23-21(25)16-30-22(26)18-7-11-20(12-8-18)31(27,28)24-13-3-2-4-14-24/h5-12H,2-4,13-16H2,1H3,(H,23,25).
What are the key properties of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-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-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2364265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).