3-(3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

C16H17N9O4S2 — CID 135149673

IUPAC3-(3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(S(=O)(=O)C2CNC2)ccc(C2=CC3C=NNC3N=C2)c1-c1nn[nH]n1
InChIInChI=1S/C16H17N9O4S2/c17-31(28,29)14-12(30(26,27)10-6-18-7-10)2-1-11(13(14)16-22-24-25-23-16)8-3-9-5-20-21-15(9)19-4-8/h1-5,9-10,15,18,21H,6-7H2,(H2,17,28,29)(H,22,23,24,25)
InChIKeyPMYVLKBAUBVGKV-UHFFFAOYSA-N
MW463.51 g/mol
LogP-1.74
Rot. Bonds5

About 3-(3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

3-(3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 135149673) has the molecular formula C16H17N9O4S2 and a molecular weight of 463.51 g/mol. Its IUPAC name is 3-(3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID135149673
Molecular FormulaC16H17N9O4S2
Molecular Weight463.51 g/mol
Exact Mass463.08
IUPAC Name3-(3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(S(=O)(=O)C2CNC2)ccc(C2=CC3C=NNC3N=C2)c1-c1nn[nH]n1
InChIInChI=1S/C16H17N9O4S2/c17-31(28,29)14-12(30(26,27)10-6-18-7-10)2-1-11(13(14)16-22-24-25-23-16)8-3-9-5-20-21-15(9)19-4-8/h1-5,9-10,15,18,21H,6-7H2,(H2,17,28,29)(H,22,23,24,25)
InChIKeyPMYVLKBAUBVGKV-UHFFFAOYSA-N
XLogP-1.74
TPSA197.54 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 5-1.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3-(3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-(3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 135149673) is 3-(3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-(3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-(3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is NS(=O)(=O)c1c(S(=O)(=O)C2CNC2)ccc(C2=CC3C=NNC3N=C2)c1-c1nn[nH]n1.
What is the InChIKey of 3-(3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is PMYVLKBAUBVGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N9O4S2/c17-31(28,29)14-12(30(26,27)10-6-18-7-10)2-1-11(13(14)16-22-24-25-23-16)8-3-9-5-20-21-15(9)19-4-8/h1-5,9-10,15,18,21H,6-7H2,(H2,17,28,29)(H,22,23,24,25).
What are the key properties of 3-(3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-(3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 463.51 g/mol, XLogP of -1.74, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 135149673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).