6-(azetidin-3-ylsulfonyl)-3-(1,1-dihydroxy-3,6-dihydro-2H-thiopyran-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

C15H20N6O6S3 — CID 135149785

IUPAC6-(azetidin-3-ylsulfonyl)-3-(1,1-dihydroxy-3,6-dihydro-2H-thiopyran-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(S(=O)(=O)C2CNC2)ccc(C2=CCS(O)(O)CC2)c1-c1nn[nH]n1
InChIInChI=1S/C15H20N6O6S3/c16-30(26,27)14-12(29(24,25)10-7-17-8-10)2-1-11(13(14)15-18-20-21-19-15)9-3-5-28(22,23)6-4-9/h1-3,10,17,22-23H,4-8H2,(H2,16,26,27)(H,18,19,20,21)
InChIKeyVUSXNLNTVDZOSP-UHFFFAOYSA-N
MW476.56 g/mol
LogP-0.20
Rot. Bonds5

About 6-(azetidin-3-ylsulfonyl)-3-(1,1-dihydroxy-3,6-dihydro-2H-thiopyran-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

6-(azetidin-3-ylsulfonyl)-3-(1,1-dihydroxy-3,6-dihydro-2H-thiopyran-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 135149785) has the molecular formula C15H20N6O6S3 and a molecular weight of 476.56 g/mol. Its IUPAC name is 6-(azetidin-3-ylsulfonyl)-3-(1,1-dihydroxy-3,6-dihydro-2H-thiopyran-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name6-(azetidin-3-ylsulfonyl)-3-(1,1-dihydroxy-3,6-dihydro-2H-thiopyran-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID135149785
Molecular FormulaC15H20N6O6S3
Molecular Weight476.56 g/mol
Exact Mass476.06
IUPAC Name6-(azetidin-3-ylsulfonyl)-3-(1,1-dihydroxy-3,6-dihydro-2H-thiopyran-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(S(=O)(=O)C2CNC2)ccc(C2=CCS(O)(O)CC2)c1-c1nn[nH]n1
InChIInChI=1S/C15H20N6O6S3/c16-30(26,27)14-12(29(24,25)10-7-17-8-10)2-1-11(13(14)15-18-20-21-19-15)9-3-5-28(22,23)6-4-9/h1-3,10,17,22-23H,4-8H2,(H2,16,26,27)(H,18,19,20,21)
InChIKeyVUSXNLNTVDZOSP-UHFFFAOYSA-N
XLogP-0.20
TPSA201.25 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 5-0.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-3-ylsulfonyl)-3-(1,1-dihydroxy-3,6-dihydro-2H-thiopyran-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 6-(azetidin-3-ylsulfonyl)-3-(1,1-dihydroxy-3,6-dihydro-2H-thiopyran-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 135149785) is 6-(azetidin-3-ylsulfonyl)-3-(1,1-dihydroxy-3,6-dihydro-2H-thiopyran-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 6-(azetidin-3-ylsulfonyl)-3-(1,1-dihydroxy-3,6-dihydro-2H-thiopyran-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 6-(azetidin-3-ylsulfonyl)-3-(1,1-dihydroxy-3,6-dihydro-2H-thiopyran-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is NS(=O)(=O)c1c(S(=O)(=O)C2CNC2)ccc(C2=CCS(O)(O)CC2)c1-c1nn[nH]n1.
What is the InChIKey of 6-(azetidin-3-ylsulfonyl)-3-(1,1-dihydroxy-3,6-dihydro-2H-thiopyran-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is VUSXNLNTVDZOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O6S3/c16-30(26,27)14-12(29(24,25)10-7-17-8-10)2-1-11(13(14)15-18-20-21-19-15)9-3-5-28(22,23)6-4-9/h1-3,10,17,22-23H,4-8H2,(H2,16,26,27)(H,18,19,20,21).
What are the key properties of 6-(azetidin-3-ylsulfonyl)-3-(1,1-dihydroxy-3,6-dihydro-2H-thiopyran-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
6-(azetidin-3-ylsulfonyl)-3-(1,1-dihydroxy-3,6-dihydro-2H-thiopyran-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 476.56 g/mol, XLogP of -0.20, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-3-ylsulfonyl)-3-(1,1-dihydroxy-3,6-dihydro-2H-thiopyran-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 135149785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).