6-bromo-N-[3,6-difluoro-5-(3-methoxypropyl)-2-pyridinyl]-1H-indole-3-sulfonamide

C17H16BrF2N3O3S — CID 135187147

IUPAC6-bromo-N-[3,6-difluoro-5-(3-methoxypropyl)-2-pyridinyl]-1H-indole-3-sulfonamide
SMILESCOCCCc1cc(F)c(NS(=O)(=O)c2c[nH]c3cc(Br)ccc23)nc1F
InChIInChI=1S/C17H16BrF2N3O3S/c1-26-6-2-3-10-7-13(19)17(22-16(10)20)23-27(24,25)15-9-21-14-8-11(18)4-5-12(14)15/h4-5,7-9,21H,2-3,6H2,1H3,(H,22,23)
InChIKeyCYRJBVWLTRRZLN-UHFFFAOYSA-N
MW460.30 g/mol
LogP3.98
Rot. Bonds7

About 6-bromo-N-[3,6-difluoro-5-(3-methoxypropyl)-2-pyridinyl]-1H-indole-3-sulfonamide

6-bromo-N-[3,6-difluoro-5-(3-methoxypropyl)-2-pyridinyl]-1H-indole-3-sulfonamide (PubChem CID 135187147) has the molecular formula C17H16BrF2N3O3S and a molecular weight of 460.30 g/mol. Its IUPAC name is 6-bromo-N-[3,6-difluoro-5-(3-methoxypropyl)-2-pyridinyl]-1H-indole-3-sulfonamide.

Molecular Properties

Compound Name6-bromo-N-[3,6-difluoro-5-(3-methoxypropyl)-2-pyridinyl]-1H-indole-3-sulfonamide
PubChem CID135187147
Molecular FormulaC17H16BrF2N3O3S
Molecular Weight460.30 g/mol
Exact Mass459.01
IUPAC Name6-bromo-N-[3,6-difluoro-5-(3-methoxypropyl)-2-pyridinyl]-1H-indole-3-sulfonamide
SMILESCOCCCc1cc(F)c(NS(=O)(=O)c2c[nH]c3cc(Br)ccc23)nc1F
InChIInChI=1S/C17H16BrF2N3O3S/c1-26-6-2-3-10-7-13(19)17(22-16(10)20)23-27(24,25)15-9-21-14-8-11(18)4-5-12(14)15/h4-5,7-9,21H,2-3,6H2,1H3,(H,22,23)
InChIKeyCYRJBVWLTRRZLN-UHFFFAOYSA-N
XLogP3.98
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.30
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[3,6-difluoro-5-(3-methoxypropyl)-2-pyridinyl]-1H-indole-3-sulfonamide?
The IUPAC name of 6-bromo-N-[3,6-difluoro-5-(3-methoxypropyl)-2-pyridinyl]-1H-indole-3-sulfonamide (CID 135187147) is 6-bromo-N-[3,6-difluoro-5-(3-methoxypropyl)-2-pyridinyl]-1H-indole-3-sulfonamide.
What is the SMILES notation for 6-bromo-N-[3,6-difluoro-5-(3-methoxypropyl)-2-pyridinyl]-1H-indole-3-sulfonamide?
The canonical SMILES for 6-bromo-N-[3,6-difluoro-5-(3-methoxypropyl)-2-pyridinyl]-1H-indole-3-sulfonamide is COCCCc1cc(F)c(NS(=O)(=O)c2c[nH]c3cc(Br)ccc23)nc1F.
What is the InChIKey of 6-bromo-N-[3,6-difluoro-5-(3-methoxypropyl)-2-pyridinyl]-1H-indole-3-sulfonamide?
The InChIKey is CYRJBVWLTRRZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF2N3O3S/c1-26-6-2-3-10-7-13(19)17(22-16(10)20)23-27(24,25)15-9-21-14-8-11(18)4-5-12(14)15/h4-5,7-9,21H,2-3,6H2,1H3,(H,22,23).
What are the key properties of 6-bromo-N-[3,6-difluoro-5-(3-methoxypropyl)-2-pyridinyl]-1H-indole-3-sulfonamide?
6-bromo-N-[3,6-difluoro-5-(3-methoxypropyl)-2-pyridinyl]-1H-indole-3-sulfonamide has a molecular weight of 460.30 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[3,6-difluoro-5-(3-methoxypropyl)-2-pyridinyl]-1H-indole-3-sulfonamide is sourced from PubChem (CID 135187147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).