3-[6-(1-ethoxy-2,2,2-trifluoro-1-methoxyethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

C17H17F3N6O4S — CID 123307783

IUPAC3-[6-(1-ethoxy-2,2,2-trifluoro-1-methoxyethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESCCOC(OC)(c1ccc(-c2cccc(S(N)(=O)=O)c2-c2nn[nH]n2)cn1)C(F)(F)F
InChIInChI=1S/C17H17F3N6O4S/c1-3-30-16(29-2,17(18,19)20)13-8-7-10(9-22-13)11-5-4-6-12(31(21,27)28)14(11)15-23-25-26-24-15/h4-9H,3H2,1-2H3,(H2,21,27,28)(H,23,24,25,26)
InChIKeyIJMLRZJPLKSHKW-UHFFFAOYSA-N
MW458.42 g/mol
LogP1.97
Rot. Bonds7

About 3-[6-(1-ethoxy-2,2,2-trifluoro-1-methoxyethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

3-[6-(1-ethoxy-2,2,2-trifluoro-1-methoxyethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 123307783) has the molecular formula C17H17F3N6O4S and a molecular weight of 458.42 g/mol. Its IUPAC name is 3-[6-(1-ethoxy-2,2,2-trifluoro-1-methoxyethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[6-(1-ethoxy-2,2,2-trifluoro-1-methoxyethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID123307783
Molecular FormulaC17H17F3N6O4S
Molecular Weight458.42 g/mol
Exact Mass458.10
IUPAC Name3-[6-(1-ethoxy-2,2,2-trifluoro-1-methoxyethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESCCOC(OC)(c1ccc(-c2cccc(S(N)(=O)=O)c2-c2nn[nH]n2)cn1)C(F)(F)F
InChIInChI=1S/C17H17F3N6O4S/c1-3-30-16(29-2,17(18,19)20)13-8-7-10(9-22-13)11-5-4-6-12(31(21,27)28)14(11)15-23-25-26-24-15/h4-9H,3H2,1-2H3,(H2,21,27,28)(H,23,24,25,26)
InChIKeyIJMLRZJPLKSHKW-UHFFFAOYSA-N
XLogP1.97
TPSA145.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2H-tetrazol-5-yl)-3-{6-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]pyridin-3-yl}benzenesulfonamide
CID 118266628
3-[2-(hydroxymethyl)-4-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266121
5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]pyridine
CID 122694067
2-[6-[2-(2-fluoropropan-2-yl)-1,3-dioxolan-2-yl]-3-pyridinyl]-N-imino-N'-methyl-6-sulfamoylbenzenecarboximidamide
CID 123519420
[5-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl 2,2,2-trifluoroacetate
CID 135150029
[5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl 2,2,2-trifluoroacetate
CID 169743106
3-[6-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118256785
[5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methanol
CID 122694256

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1-ethoxy-2,2,2-trifluoro-1-methoxyethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-[6-(1-ethoxy-2,2,2-trifluoro-1-methoxyethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 123307783) is 3-[6-(1-ethoxy-2,2,2-trifluoro-1-methoxyethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-[6-(1-ethoxy-2,2,2-trifluoro-1-methoxyethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-[6-(1-ethoxy-2,2,2-trifluoro-1-methoxyethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is CCOC(OC)(c1ccc(-c2cccc(S(N)(=O)=O)c2-c2nn[nH]n2)cn1)C(F)(F)F.
What is the InChIKey of 3-[6-(1-ethoxy-2,2,2-trifluoro-1-methoxyethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is IJMLRZJPLKSHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O4S/c1-3-30-16(29-2,17(18,19)20)13-8-7-10(9-22-13)11-5-4-6-12(31(21,27)28)14(11)15-23-25-26-24-15/h4-9H,3H2,1-2H3,(H2,21,27,28)(H,23,24,25,26).
What are the key properties of 3-[6-(1-ethoxy-2,2,2-trifluoro-1-methoxyethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-[6-(1-ethoxy-2,2,2-trifluoro-1-methoxyethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 458.42 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1-ethoxy-2,2,2-trifluoro-1-methoxyethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 123307783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).