[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate

C22H26N2O5S — CID 2511040

IUPAC[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(CNC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C22H26N2O5S/c1-17-8-10-18(11-9-17)15-23-21(25)16-29-22(26)19-6-5-7-20(14-19)30(27,28)24-12-3-2-4-13-24/h5-11,14H,2-4,12-13,15-16H2,1H3,(H,23,25)
InChIKeyPICMXSFLILVZCT-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.64
Rot. Bonds7

About [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 2511040) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
PubChem CID2511040
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(CNC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C22H26N2O5S/c1-17-8-10-18(11-9-17)15-23-21(25)16-29-22(26)19-6-5-7-20(14-19)30(27,28)24-12-3-2-4-13-24/h5-11,14H,2-4,12-13,15-16H2,1H3,(H,23,25)
InChIKeyPICMXSFLILVZCT-UHFFFAOYSA-N
XLogP2.64
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate (CID 2511040) is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate is Cc1ccc(CNC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1.
What is the InChIKey of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is PICMXSFLILVZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-17-8-10-18(11-9-17)15-23-21(25)16-29-22(26)19-6-5-7-20(14-19)30(27,28)24-12-3-2-4-13-24/h5-11,14H,2-4,12-13,15-16H2,1H3,(H,23,25).
What are the key properties of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 430.53 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2511040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).