3-[4-(4-methoxypiperidine-1-carbonyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

C20H22N6O4S — CID 118266166

IUPAC3-[4-(4-methoxypiperidine-1-carbonyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESCOC1CCN(C(=O)c2ccc(-c3cccc(S(N)(=O)=O)c3-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C20H22N6O4S/c1-30-15-9-11-26(12-10-15)20(27)14-7-5-13(6-8-14)16-3-2-4-17(31(21,28)29)18(16)19-22-24-25-23-19/h2-8,15H,9-12H2,1H3,(H2,21,28,29)(H,22,23,24,25)
InChIKeyLRJOGHQUBZBPHF-UHFFFAOYSA-N
MW442.50 g/mol
LogP1.43
Rot. Bonds5

About 3-[4-(4-methoxypiperidine-1-carbonyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

3-[4-(4-methoxypiperidine-1-carbonyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 118266166) has the molecular formula C20H22N6O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is 3-[4-(4-methoxypiperidine-1-carbonyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(4-methoxypiperidine-1-carbonyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID118266166
Molecular FormulaC20H22N6O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Name3-[4-(4-methoxypiperidine-1-carbonyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESCOC1CCN(C(=O)c2ccc(-c3cccc(S(N)(=O)=O)c3-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C20H22N6O4S/c1-30-15-9-11-26(12-10-15)20(27)14-7-5-13(6-8-14)16-3-2-4-17(31(21,28)29)18(16)19-22-24-25-23-19/h2-8,15H,9-12H2,1H3,(H2,21,28,29)(H,22,23,24,25)
InChIKeyLRJOGHQUBZBPHF-UHFFFAOYSA-N
XLogP1.43
TPSA144.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxypiperidine-1-carbonyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-[4-(4-methoxypiperidine-1-carbonyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 118266166) is 3-[4-(4-methoxypiperidine-1-carbonyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-[4-(4-methoxypiperidine-1-carbonyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-[4-(4-methoxypiperidine-1-carbonyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is COC1CCN(C(=O)c2ccc(-c3cccc(S(N)(=O)=O)c3-c3nn[nH]n3)cc2)CC1.
What is the InChIKey of 3-[4-(4-methoxypiperidine-1-carbonyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is LRJOGHQUBZBPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4S/c1-30-15-9-11-26(12-10-15)20(27)14-7-5-13(6-8-14)16-3-2-4-17(31(21,28)29)18(16)19-22-24-25-23-19/h2-8,15H,9-12H2,1H3,(H2,21,28,29)(H,22,23,24,25).
What are the key properties of 3-[4-(4-methoxypiperidine-1-carbonyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-[4-(4-methoxypiperidine-1-carbonyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 442.50 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxypiperidine-1-carbonyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 118266166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).