N-(4-bromo-2,5-difluorophenyl)-6-methoxy-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide

C14H10BrF2N3O3S — CID 135201044

IUPACN-(4-bromo-2,5-difluorophenyl)-6-methoxy-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
SMILESCOc1ccc2c(S(=O)(=O)Nc3cc(F)c(Br)cc3F)c[nH]c2n1
InChIInChI=1S/C14H10BrF2N3O3S/c1-23-13-3-2-7-12(6-18-14(7)19-13)24(21,22)20-11-5-9(16)8(15)4-10(11)17/h2-6,20H,1H3,(H,18,19)
InChIKeyIYWBZQMWYXFBEP-UHFFFAOYSA-N
MW418.22 g/mol
LogP3.41
Rot. Bonds4

About N-(4-bromo-2,5-difluorophenyl)-6-methoxy-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide

N-(4-bromo-2,5-difluorophenyl)-6-methoxy-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide (PubChem CID 135201044) has the molecular formula C14H10BrF2N3O3S and a molecular weight of 418.22 g/mol. Its IUPAC name is N-(4-bromo-2,5-difluorophenyl)-6-methoxy-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2,5-difluorophenyl)-6-methoxy-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
PubChem CID135201044
Molecular FormulaC14H10BrF2N3O3S
Molecular Weight418.22 g/mol
Exact Mass416.96
IUPAC NameN-(4-bromo-2,5-difluorophenyl)-6-methoxy-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
SMILESCOc1ccc2c(S(=O)(=O)Nc3cc(F)c(Br)cc3F)c[nH]c2n1
InChIInChI=1S/C14H10BrF2N3O3S/c1-23-13-3-2-7-12(6-18-14(7)19-13)24(21,22)20-11-5-9(16)8(15)4-10(11)17/h2-6,20H,1H3,(H,18,19)
InChIKeyIYWBZQMWYXFBEP-UHFFFAOYSA-N
XLogP3.41
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.22
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,5-difluorophenyl)-6-methoxy-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The IUPAC name of N-(4-bromo-2,5-difluorophenyl)-6-methoxy-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide (CID 135201044) is N-(4-bromo-2,5-difluorophenyl)-6-methoxy-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide.
What is the SMILES notation for N-(4-bromo-2,5-difluorophenyl)-6-methoxy-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The canonical SMILES for N-(4-bromo-2,5-difluorophenyl)-6-methoxy-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide is COc1ccc2c(S(=O)(=O)Nc3cc(F)c(Br)cc3F)c[nH]c2n1.
What is the InChIKey of N-(4-bromo-2,5-difluorophenyl)-6-methoxy-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The InChIKey is IYWBZQMWYXFBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2N3O3S/c1-23-13-3-2-7-12(6-18-14(7)19-13)24(21,22)20-11-5-9(16)8(15)4-10(11)17/h2-6,20H,1H3,(H,18,19).
What are the key properties of N-(4-bromo-2,5-difluorophenyl)-6-methoxy-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
N-(4-bromo-2,5-difluorophenyl)-6-methoxy-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide has a molecular weight of 418.22 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,5-difluorophenyl)-6-methoxy-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide is sourced from PubChem (CID 135201044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).