4-[4-(pyridin-4-ylmethyl)piperidin-1-yl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide

C17H20N8O2S — CID 118266093

IUPAC4-[4-(pyridin-4-ylmethyl)piperidin-1-yl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide
SMILESNS(=O)(=O)c1nccc(N2CCC(Cc3ccncc3)CC2)c1-c1nn[nH]n1
InChIInChI=1S/C17H20N8O2S/c18-28(26,27)17-15(16-21-23-24-22-16)14(3-8-20-17)25-9-4-13(5-10-25)11-12-1-6-19-7-2-12/h1-3,6-8,13H,4-5,9-11H2,(H2,18,26,27)(H,21,22,23,24)
InChIKeyNTMPIIBYBWAINF-UHFFFAOYSA-N
MW400.47 g/mol
LogP0.76
Rot. Bonds5

About 4-[4-(pyridin-4-ylmethyl)piperidin-1-yl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide

4-[4-(pyridin-4-ylmethyl)piperidin-1-yl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide (PubChem CID 118266093) has the molecular formula C17H20N8O2S and a molecular weight of 400.47 g/mol. Its IUPAC name is 4-[4-(pyridin-4-ylmethyl)piperidin-1-yl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide.

Molecular Properties

Compound Name4-[4-(pyridin-4-ylmethyl)piperidin-1-yl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide
PubChem CID118266093
Molecular FormulaC17H20N8O2S
Molecular Weight400.47 g/mol
Exact Mass400.14
IUPAC Name4-[4-(pyridin-4-ylmethyl)piperidin-1-yl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide
SMILESNS(=O)(=O)c1nccc(N2CCC(Cc3ccncc3)CC2)c1-c1nn[nH]n1
InChIInChI=1S/C17H20N8O2S/c18-28(26,27)17-15(16-21-23-24-22-16)14(3-8-20-17)25-9-4-13(5-10-25)11-12-1-6-19-7-2-12/h1-3,6-8,13H,4-5,9-11H2,(H2,18,26,27)(H,21,22,23,24)
InChIKeyNTMPIIBYBWAINF-UHFFFAOYSA-N
XLogP0.76
TPSA143.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(pyridin-4-ylmethyl)piperidin-1-yl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide?
The IUPAC name of 4-[4-(pyridin-4-ylmethyl)piperidin-1-yl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide (CID 118266093) is 4-[4-(pyridin-4-ylmethyl)piperidin-1-yl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide.
What is the SMILES notation for 4-[4-(pyridin-4-ylmethyl)piperidin-1-yl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide?
The canonical SMILES for 4-[4-(pyridin-4-ylmethyl)piperidin-1-yl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide is NS(=O)(=O)c1nccc(N2CCC(Cc3ccncc3)CC2)c1-c1nn[nH]n1.
What is the InChIKey of 4-[4-(pyridin-4-ylmethyl)piperidin-1-yl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide?
The InChIKey is NTMPIIBYBWAINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8O2S/c18-28(26,27)17-15(16-21-23-24-22-16)14(3-8-20-17)25-9-4-13(5-10-25)11-12-1-6-19-7-2-12/h1-3,6-8,13H,4-5,9-11H2,(H2,18,26,27)(H,21,22,23,24).
What are the key properties of 4-[4-(pyridin-4-ylmethyl)piperidin-1-yl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide?
4-[4-(pyridin-4-ylmethyl)piperidin-1-yl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide has a molecular weight of 400.47 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(pyridin-4-ylmethyl)piperidin-1-yl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide is sourced from PubChem (CID 118266093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).