methyl 1-[4-chloro-3-(furan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylate

C19H21ClN2O6S — CID 2119084

IUPACmethyl 1-[4-chloro-3-(furan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccco3)c2)CC1
InChIInChI=1S/C19H21ClN2O6S/c1-27-19(24)13-6-8-22(9-7-13)18(23)14-4-5-16(20)17(11-14)29(25,26)21-12-15-3-2-10-28-15/h2-5,10-11,13,21H,6-9,12H2,1H3
InChIKeyFDRCYBZAJAKICA-UHFFFAOYSA-N
MW440.91 g/mol
LogP2.44
Rot. Bonds6

About methyl 1-[4-chloro-3-(furan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylate

methyl 1-[4-chloro-3-(furan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylate (PubChem CID 2119084) has the molecular formula C19H21ClN2O6S and a molecular weight of 440.91 g/mol. Its IUPAC name is methyl 1-[4-chloro-3-(furan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-chloro-3-(furan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylate
PubChem CID2119084
Molecular FormulaC19H21ClN2O6S
Molecular Weight440.91 g/mol
Exact Mass440.08
IUPAC Namemethyl 1-[4-chloro-3-(furan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccco3)c2)CC1
InChIInChI=1S/C19H21ClN2O6S/c1-27-19(24)13-6-8-22(9-7-13)18(23)14-4-5-16(20)17(11-14)29(25,26)21-12-15-3-2-10-28-15/h2-5,10-11,13,21H,6-9,12H2,1H3
InChIKeyFDRCYBZAJAKICA-UHFFFAOYSA-N
XLogP2.44
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-chloro-3-(furan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[4-chloro-3-(furan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylate (CID 2119084) is methyl 1-[4-chloro-3-(furan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[4-chloro-3-(furan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[4-chloro-3-(furan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccco3)c2)CC1.
What is the InChIKey of methyl 1-[4-chloro-3-(furan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is FDRCYBZAJAKICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O6S/c1-27-19(24)13-6-8-22(9-7-13)18(23)14-4-5-16(20)17(11-14)29(25,26)21-12-15-3-2-10-28-15/h2-5,10-11,13,21H,6-9,12H2,1H3.
What are the key properties of methyl 1-[4-chloro-3-(furan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylate?
methyl 1-[4-chloro-3-(furan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 440.91 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-chloro-3-(furan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 2119084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).