6-(azetidin-3-ylsulfonyl)-3-[6-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

C16H17N7O5S2 — CID 135150028

IUPAC6-(azetidin-3-ylsulfonyl)-3-[6-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(S(=O)(=O)C2CNC2)ccc(-c2ccc(CO)nc2)c1-c1nn[nH]n1
InChIInChI=1S/C16H17N7O5S2/c17-30(27,28)15-13(29(25,26)11-6-18-7-11)4-3-12(14(15)16-20-22-23-21-16)9-1-2-10(8-24)19-5-9/h1-5,11,18,24H,6-8H2,(H2,17,27,28)(H,20,21,22,23)
InChIKeyWHWVRZVCQWXGEM-UHFFFAOYSA-N
MW451.49 g/mol
LogP-1.19
Rot. Bonds6

About 6-(azetidin-3-ylsulfonyl)-3-[6-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

6-(azetidin-3-ylsulfonyl)-3-[6-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 135150028) has the molecular formula C16H17N7O5S2 and a molecular weight of 451.49 g/mol. Its IUPAC name is 6-(azetidin-3-ylsulfonyl)-3-[6-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name6-(azetidin-3-ylsulfonyl)-3-[6-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID135150028
Molecular FormulaC16H17N7O5S2
Molecular Weight451.49 g/mol
Exact Mass451.07
IUPAC Name6-(azetidin-3-ylsulfonyl)-3-[6-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(S(=O)(=O)C2CNC2)ccc(-c2ccc(CO)nc2)c1-c1nn[nH]n1
InChIInChI=1S/C16H17N7O5S2/c17-30(27,28)15-13(29(25,26)11-6-18-7-11)4-3-12(14(15)16-20-22-23-21-16)9-1-2-10(8-24)19-5-9/h1-5,11,18,24H,6-8H2,(H2,17,27,28)(H,20,21,22,23)
InChIKeyWHWVRZVCQWXGEM-UHFFFAOYSA-N
XLogP-1.19
TPSA193.91 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 5-1.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[2-(hydroxymethyl)-4-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266121
US10227331, Example 132
CID 135150172
US10227331, Example 143
CID 135150291
US10227331, Example 145
CID 135150294
[5-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl 2,2,2-trifluoroacetate
CID 135150029
2-[4-[5-(hydroxymethyl)pyridin-3-yl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate
CID 135150290
2-[4-[6-(hydroxymethyl)pyridin-3-yl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate
CID 135150293
[5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl 2,2,2-trifluoroacetate
CID 169743106
6-(azetidin-3-ylsulfonyl)-3-[6-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 171923595
6-(2-aminoethylsulfonyl)-3-[6-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 171923600
6-(2-aminoethylsulfonyl)-3-[5-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 171923601
6-(azetidin-1-ium-3-ylsulfonyl)-3-[6-(hydroxymethyl)pyridin-3-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate
CID 135150027

Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-3-ylsulfonyl)-3-[6-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 6-(azetidin-3-ylsulfonyl)-3-[6-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 135150028) is 6-(azetidin-3-ylsulfonyl)-3-[6-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 6-(azetidin-3-ylsulfonyl)-3-[6-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 6-(azetidin-3-ylsulfonyl)-3-[6-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is NS(=O)(=O)c1c(S(=O)(=O)C2CNC2)ccc(-c2ccc(CO)nc2)c1-c1nn[nH]n1.
What is the InChIKey of 6-(azetidin-3-ylsulfonyl)-3-[6-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is WHWVRZVCQWXGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O5S2/c17-30(27,28)15-13(29(25,26)11-6-18-7-11)4-3-12(14(15)16-20-22-23-21-16)9-1-2-10(8-24)19-5-9/h1-5,11,18,24H,6-8H2,(H2,17,27,28)(H,20,21,22,23).
What are the key properties of 6-(azetidin-3-ylsulfonyl)-3-[6-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
6-(azetidin-3-ylsulfonyl)-3-[6-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 451.49 g/mol, XLogP of -1.19, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-3-ylsulfonyl)-3-[6-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 135150028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).