6-chloro-N-(2,4,6-trifluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide

C14H7ClF3N3O4S — CID 175359279

IUPAC6-chloro-N-(2,4,6-trifluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
SMILESO=S(=O)(Nc1c(F)cc2c(c1F)OC(F)O2)c1c[nH]c2nc(Cl)ccc12
InChIInChI=1S/C14H7ClF3N3O4S/c15-9-2-1-5-8(4-19-13(5)20-9)26(22,23)21-11-6(16)3-7-12(10(11)17)25-14(18)24-7/h1-4,14,21H,(H,19,20)
InChIKeyXICYLZYPDSXKDK-UHFFFAOYSA-N
MW405.74 g/mol
LogP3.32
Rot. Bonds3

About 6-chloro-N-(2,4,6-trifluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide

6-chloro-N-(2,4,6-trifluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide (PubChem CID 175359279) has the molecular formula C14H7ClF3N3O4S and a molecular weight of 405.74 g/mol. Its IUPAC name is 6-chloro-N-(2,4,6-trifluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-(2,4,6-trifluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
PubChem CID175359279
Molecular FormulaC14H7ClF3N3O4S
Molecular Weight405.74 g/mol
Exact Mass404.98
IUPAC Name6-chloro-N-(2,4,6-trifluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
SMILESO=S(=O)(Nc1c(F)cc2c(c1F)OC(F)O2)c1c[nH]c2nc(Cl)ccc12
InChIInChI=1S/C14H7ClF3N3O4S/c15-9-2-1-5-8(4-19-13(5)20-9)26(22,23)21-11-6(16)3-7-12(10(11)17)25-14(18)24-7/h1-4,14,21H,(H,19,20)
InChIKeyXICYLZYPDSXKDK-UHFFFAOYSA-N
XLogP3.32
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.74
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2,4,6-trifluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The IUPAC name of 6-chloro-N-(2,4,6-trifluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide (CID 175359279) is 6-chloro-N-(2,4,6-trifluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide.
What is the SMILES notation for 6-chloro-N-(2,4,6-trifluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The canonical SMILES for 6-chloro-N-(2,4,6-trifluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide is O=S(=O)(Nc1c(F)cc2c(c1F)OC(F)O2)c1c[nH]c2nc(Cl)ccc12.
What is the InChIKey of 6-chloro-N-(2,4,6-trifluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The InChIKey is XICYLZYPDSXKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF3N3O4S/c15-9-2-1-5-8(4-19-13(5)20-9)26(22,23)21-11-6(16)3-7-12(10(11)17)25-14(18)24-7/h1-4,14,21H,(H,19,20).
What are the key properties of 6-chloro-N-(2,4,6-trifluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
6-chloro-N-(2,4,6-trifluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide has a molecular weight of 405.74 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2,4,6-trifluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide is sourced from PubChem (CID 175359279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).