ethyl 1-[2-[2-[4-(dimethylsulfamoyl)phenyl]sulfonylethyl]phenyl]-4-methylpiperidine-4-carboxylate

C25H34N2O6S2 — CID 156519157

IUPACethyl 1-[2-[2-[4-(dimethylsulfamoyl)phenyl]sulfonylethyl]phenyl]-4-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(c2ccccc2CCS(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CC1
InChIInChI=1S/C25H34N2O6S2/c1-5-33-24(28)25(2)15-17-27(18-16-25)23-9-7-6-8-20(23)14-19-34(29,30)21-10-12-22(13-11-21)35(31,32)26(3)4/h6-13H,5,14-19H2,1-4H3
InChIKeyCCYFQAOKQPKHBM-UHFFFAOYSA-N
MW522.69 g/mol
LogP3.12
Rot. Bonds9

About ethyl 1-[2-[2-[4-(dimethylsulfamoyl)phenyl]sulfonylethyl]phenyl]-4-methylpiperidine-4-carboxylate

ethyl 1-[2-[2-[4-(dimethylsulfamoyl)phenyl]sulfonylethyl]phenyl]-4-methylpiperidine-4-carboxylate (PubChem CID 156519157) has the molecular formula C25H34N2O6S2 and a molecular weight of 522.69 g/mol. Its IUPAC name is ethyl 1-[2-[2-[4-(dimethylsulfamoyl)phenyl]sulfonylethyl]phenyl]-4-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-[4-(dimethylsulfamoyl)phenyl]sulfonylethyl]phenyl]-4-methylpiperidine-4-carboxylate
PubChem CID156519157
Molecular FormulaC25H34N2O6S2
Molecular Weight522.69 g/mol
Exact Mass522.19
IUPAC Nameethyl 1-[2-[2-[4-(dimethylsulfamoyl)phenyl]sulfonylethyl]phenyl]-4-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(c2ccccc2CCS(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CC1
InChIInChI=1S/C25H34N2O6S2/c1-5-33-24(28)25(2)15-17-27(18-16-25)23-9-7-6-8-20(23)14-19-34(29,30)21-10-12-22(13-11-21)35(31,32)26(3)4/h6-13H,5,14-19H2,1-4H3
InChIKeyCCYFQAOKQPKHBM-UHFFFAOYSA-N
XLogP3.12
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.69
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-[4-(dimethylsulfamoyl)phenyl]sulfonylethyl]phenyl]-4-methylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[2-[4-(dimethylsulfamoyl)phenyl]sulfonylethyl]phenyl]-4-methylpiperidine-4-carboxylate (CID 156519157) is ethyl 1-[2-[2-[4-(dimethylsulfamoyl)phenyl]sulfonylethyl]phenyl]-4-methylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-[4-(dimethylsulfamoyl)phenyl]sulfonylethyl]phenyl]-4-methylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-[4-(dimethylsulfamoyl)phenyl]sulfonylethyl]phenyl]-4-methylpiperidine-4-carboxylate is CCOC(=O)C1(C)CCN(c2ccccc2CCS(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CC1.
What is the InChIKey of ethyl 1-[2-[2-[4-(dimethylsulfamoyl)phenyl]sulfonylethyl]phenyl]-4-methylpiperidine-4-carboxylate?
The InChIKey is CCYFQAOKQPKHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O6S2/c1-5-33-24(28)25(2)15-17-27(18-16-25)23-9-7-6-8-20(23)14-19-34(29,30)21-10-12-22(13-11-21)35(31,32)26(3)4/h6-13H,5,14-19H2,1-4H3.
What are the key properties of ethyl 1-[2-[2-[4-(dimethylsulfamoyl)phenyl]sulfonylethyl]phenyl]-4-methylpiperidine-4-carboxylate?
ethyl 1-[2-[2-[4-(dimethylsulfamoyl)phenyl]sulfonylethyl]phenyl]-4-methylpiperidine-4-carboxylate has a molecular weight of 522.69 g/mol, XLogP of 3.12, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-[4-(dimethylsulfamoyl)phenyl]sulfonylethyl]phenyl]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 156519157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).