ethyl 1-[3-(benzylsulfamoyl)benzoyl]piperidine-3-carboxylate

C22H26N2O5S — CID 42889910

IUPACethyl 1-[3-(benzylsulfamoyl)benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)C1
InChIInChI=1S/C22H26N2O5S/c1-2-29-22(26)19-11-7-13-24(16-19)21(25)18-10-6-12-20(14-18)30(27,28)23-15-17-8-4-3-5-9-17/h3-6,8-10,12,14,19,23H,2,7,11,13,15-16H2,1H3
InChIKeyICAKMCBISJVBEV-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.58
Rot. Bonds7

About ethyl 1-[3-(benzylsulfamoyl)benzoyl]piperidine-3-carboxylate

ethyl 1-[3-(benzylsulfamoyl)benzoyl]piperidine-3-carboxylate (PubChem CID 42889910) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is ethyl 1-[3-(benzylsulfamoyl)benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(benzylsulfamoyl)benzoyl]piperidine-3-carboxylate
PubChem CID42889910
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Nameethyl 1-[3-(benzylsulfamoyl)benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)C1
InChIInChI=1S/C22H26N2O5S/c1-2-29-22(26)19-11-7-13-24(16-19)21(25)18-10-6-12-20(14-18)30(27,28)23-15-17-8-4-3-5-9-17/h3-6,8-10,12,14,19,23H,2,7,11,13,15-16H2,1H3
InChIKeyICAKMCBISJVBEV-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(benzylsulfamoyl)benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-(benzylsulfamoyl)benzoyl]piperidine-3-carboxylate (CID 42889910) is ethyl 1-[3-(benzylsulfamoyl)benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(benzylsulfamoyl)benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(benzylsulfamoyl)benzoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)C1.
What is the InChIKey of ethyl 1-[3-(benzylsulfamoyl)benzoyl]piperidine-3-carboxylate?
The InChIKey is ICAKMCBISJVBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-2-29-22(26)19-11-7-13-24(16-19)21(25)18-10-6-12-20(14-18)30(27,28)23-15-17-8-4-3-5-9-17/h3-6,8-10,12,14,19,23H,2,7,11,13,15-16H2,1H3.
What are the key properties of ethyl 1-[3-(benzylsulfamoyl)benzoyl]piperidine-3-carboxylate?
ethyl 1-[3-(benzylsulfamoyl)benzoyl]piperidine-3-carboxylate has a molecular weight of 430.53 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(benzylsulfamoyl)benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 42889910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).