6-(azetidin-1-ium-3-ylsulfonyl)-3-[6-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate

C18H18F3N7O7S2 — CID 135150027

IUPAC6-(azetidin-1-ium-3-ylsulfonyl)-3-[6-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate
SMILESNS(=O)(=O)c1c(S(=O)(=O)C2C[NH2+]C2)ccc(-c2ccc(CO)nc2)c1-c1nn[nH]n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C16H17N7O5S2.C2HF3O2/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;3-2(4,5)1(6)7/h1-5,11,18,24H,6-8H2,(H2,17,27,28)(H,20,21,22,23);(H,6,7)
InChIKeyYZJFMEONSWHTCE-UHFFFAOYSA-N
MW565.51 g/mol
LogP-2.91
Rot. Bonds6

About 6-(azetidin-1-ium-3-ylsulfonyl)-3-[6-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate

6-(azetidin-1-ium-3-ylsulfonyl)-3-[6-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate (PubChem CID 135150027) has the molecular formula C18H18F3N7O7S2 and a molecular weight of 565.51 g/mol. Its IUPAC name is 6-(azetidin-1-ium-3-ylsulfonyl)-3-[6-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name6-(azetidin-1-ium-3-ylsulfonyl)-3-[6-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate
PubChem CID135150027
Molecular FormulaC18H18F3N7O7S2
Molecular Weight565.51 g/mol
Exact Mass565.07
IUPAC Name6-(azetidin-1-ium-3-ylsulfonyl)-3-[6-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate
SMILESNS(=O)(=O)c1c(S(=O)(=O)C2C[NH2+]C2)ccc(-c2ccc(CO)nc2)c1-c1nn[nH]n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C16H17N7O5S2.C2HF3O2/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;3-2(4,5)1(6)7/h1-5,11,18,24H,6-8H2,(H2,17,27,28)(H,20,21,22,23);(H,6,7)
InChIKeyYZJFMEONSWHTCE-UHFFFAOYSA-N
XLogP-2.91
TPSA238.62 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.51
LogP ≤ 5-2.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-1-ium-3-ylsulfonyl)-3-[6-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate?
The IUPAC name of 6-(azetidin-1-ium-3-ylsulfonyl)-3-[6-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate (CID 135150027) is 6-(azetidin-1-ium-3-ylsulfonyl)-3-[6-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 6-(azetidin-1-ium-3-ylsulfonyl)-3-[6-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate?
The canonical SMILES for 6-(azetidin-1-ium-3-ylsulfonyl)-3-[6-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate is NS(=O)(=O)c1c(S(=O)(=O)C2C[NH2+]C2)ccc(-c2ccc(CO)nc2)c1-c1nn[nH]n1.O=C([O-])C(F)(F)F.
What is the InChIKey of 6-(azetidin-1-ium-3-ylsulfonyl)-3-[6-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate?
The InChIKey is YZJFMEONSWHTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O5S2.C2HF3O2/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;3-2(4,5)1(6)7/h1-5,11,18,24H,6-8H2,(H2,17,27,28)(H,20,21,22,23);(H,6,7).
What are the key properties of 6-(azetidin-1-ium-3-ylsulfonyl)-3-[6-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate?
6-(azetidin-1-ium-3-ylsulfonyl)-3-[6-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate has a molecular weight of 565.51 g/mol, XLogP of -2.91, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-1-ium-3-ylsulfonyl)-3-[6-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 135150027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).