3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C15H14F3N7O2S — CID 134823681

IUPAC3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(-c2cnc3[nH]ccc3c2)c1C1NNNN1
InChIInChI=1S/C15H14F3N7O2S/c16-15(17,18)10-2-1-9(8-5-7-3-4-20-13(7)21-6-8)11(12(10)28(19,26)27)14-22-24-25-23-14/h1-6,14,22-25H,(H,20,21)(H2,19,26,27)
InChIKeyRSAYWTRYDWDAIQ-UHFFFAOYSA-N
MW413.39 g/mol
LogP1.01
Rot. Bonds3

About 3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 134823681) has the molecular formula C15H14F3N7O2S and a molecular weight of 413.39 g/mol. Its IUPAC name is 3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID134823681
Molecular FormulaC15H14F3N7O2S
Molecular Weight413.39 g/mol
Exact Mass413.09
IUPAC Name3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(-c2cnc3[nH]ccc3c2)c1C1NNNN1
InChIInChI=1S/C15H14F3N7O2S/c16-15(17,18)10-2-1-9(8-5-7-3-4-20-13(7)21-6-8)11(12(10)28(19,26)27)14-22-24-25-23-14/h1-6,14,22-25H,(H,20,21)(H2,19,26,27)
InChIKeyRSAYWTRYDWDAIQ-UHFFFAOYSA-N
XLogP1.01
TPSA136.96 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.39
LogP ≤ 51.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 134823681) is 3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1c(C(F)(F)F)ccc(-c2cnc3[nH]ccc3c2)c1C1NNNN1.
What is the InChIKey of 3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is RSAYWTRYDWDAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N7O2S/c16-15(17,18)10-2-1-9(8-5-7-3-4-20-13(7)21-6-8)11(12(10)28(19,26)27)14-22-24-25-23-14/h1-6,14,22-25H,(H,20,21)(H2,19,26,27).
What are the key properties of 3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 413.39 g/mol, XLogP of 1.01, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 134823681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).