N-(5-bromo-4-fluoro-6-methoxypyrimidin-2-yl)-6-chloro-1H-indole-3-sulfonamide

C13H9BrClFN4O3S — CID 164908111

IUPACN-(5-bromo-4-fluoro-6-methoxypyrimidin-2-yl)-6-chloro-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)nc(F)c1Br
InChIInChI=1S/C13H9BrClFN4O3S/c1-23-12-10(14)11(16)18-13(19-12)20-24(21,22)9-5-17-8-4-6(15)2-3-7(8)9/h2-5,17H,1H3,(H,18,19,20)
InChIKeyBBTIKDZVAJWVQP-UHFFFAOYSA-N
MW435.66 g/mol
LogP3.32
Rot. Bonds4

About N-(5-bromo-4-fluoro-6-methoxypyrimidin-2-yl)-6-chloro-1H-indole-3-sulfonamide

N-(5-bromo-4-fluoro-6-methoxypyrimidin-2-yl)-6-chloro-1H-indole-3-sulfonamide (PubChem CID 164908111) has the molecular formula C13H9BrClFN4O3S and a molecular weight of 435.66 g/mol. Its IUPAC name is N-(5-bromo-4-fluoro-6-methoxypyrimidin-2-yl)-6-chloro-1H-indole-3-sulfonamide.

Molecular Properties

Compound NameN-(5-bromo-4-fluoro-6-methoxypyrimidin-2-yl)-6-chloro-1H-indole-3-sulfonamide
PubChem CID164908111
Molecular FormulaC13H9BrClFN4O3S
Molecular Weight435.66 g/mol
Exact Mass433.93
IUPAC NameN-(5-bromo-4-fluoro-6-methoxypyrimidin-2-yl)-6-chloro-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)nc(F)c1Br
InChIInChI=1S/C13H9BrClFN4O3S/c1-23-12-10(14)11(16)18-13(19-12)20-24(21,22)9-5-17-8-4-6(15)2-3-7(8)9/h2-5,17H,1H3,(H,18,19,20)
InChIKeyBBTIKDZVAJWVQP-UHFFFAOYSA-N
XLogP3.32
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.66
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-fluoro-6-methoxypyrimidin-2-yl)-6-chloro-1H-indole-3-sulfonamide?
The IUPAC name of N-(5-bromo-4-fluoro-6-methoxypyrimidin-2-yl)-6-chloro-1H-indole-3-sulfonamide (CID 164908111) is N-(5-bromo-4-fluoro-6-methoxypyrimidin-2-yl)-6-chloro-1H-indole-3-sulfonamide.
What is the SMILES notation for N-(5-bromo-4-fluoro-6-methoxypyrimidin-2-yl)-6-chloro-1H-indole-3-sulfonamide?
The canonical SMILES for N-(5-bromo-4-fluoro-6-methoxypyrimidin-2-yl)-6-chloro-1H-indole-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)nc(F)c1Br.
What is the InChIKey of N-(5-bromo-4-fluoro-6-methoxypyrimidin-2-yl)-6-chloro-1H-indole-3-sulfonamide?
The InChIKey is BBTIKDZVAJWVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFN4O3S/c1-23-12-10(14)11(16)18-13(19-12)20-24(21,22)9-5-17-8-4-6(15)2-3-7(8)9/h2-5,17H,1H3,(H,18,19,20).
What are the key properties of N-(5-bromo-4-fluoro-6-methoxypyrimidin-2-yl)-6-chloro-1H-indole-3-sulfonamide?
N-(5-bromo-4-fluoro-6-methoxypyrimidin-2-yl)-6-chloro-1H-indole-3-sulfonamide has a molecular weight of 435.66 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4-fluoro-6-methoxypyrimidin-2-yl)-6-chloro-1H-indole-3-sulfonamide is sourced from PubChem (CID 164908111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).