methyl 4-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate

C20H22N6O4S — CID 118265879

IUPACmethyl 4-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2ccc(-c3cccc(S(N)(=O)=O)c3-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C20H22N6O4S/c1-30-20(27)26-11-9-14(10-12-26)13-5-7-15(8-6-13)16-3-2-4-17(31(21,28)29)18(16)19-22-24-25-23-19/h2-8,14H,9-12H2,1H3,(H2,21,28,29)(H,22,23,24,25)
InChIKeyBNCLHYQXSLWKHR-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.13
Rot. Bonds4

About methyl 4-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate

methyl 4-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate (PubChem CID 118265879) has the molecular formula C20H22N6O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is methyl 4-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate
PubChem CID118265879
Molecular FormulaC20H22N6O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Namemethyl 4-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2ccc(-c3cccc(S(N)(=O)=O)c3-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C20H22N6O4S/c1-30-20(27)26-11-9-14(10-12-26)13-5-7-15(8-6-13)16-3-2-4-17(31(21,28)29)18(16)19-22-24-25-23-19/h2-8,14H,9-12H2,1H3,(H2,21,28,29)(H,22,23,24,25)
InChIKeyBNCLHYQXSLWKHR-UHFFFAOYSA-N
XLogP2.13
TPSA144.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate (CID 118265879) is methyl 4-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate is COC(=O)N1CCC(c2ccc(-c3cccc(S(N)(=O)=O)c3-c3nn[nH]n3)cc2)CC1.
What is the InChIKey of methyl 4-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate?
The InChIKey is BNCLHYQXSLWKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4S/c1-30-20(27)26-11-9-14(10-12-26)13-5-7-15(8-6-13)16-3-2-4-17(31(21,28)29)18(16)19-22-24-25-23-19/h2-8,14H,9-12H2,1H3,(H2,21,28,29)(H,22,23,24,25).
What are the key properties of methyl 4-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate?
methyl 4-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate has a molecular weight of 442.50 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 118265879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).