6-bromo-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide

C16H15BrF2N4O5S — CID 164907921

IUPAC6-bromo-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(Br)ccc23)nc(OC)c1OCC(F)F
InChIInChI=1S/C16H15BrF2N4O5S/c1-26-14-13(28-7-12(18)19)15(27-2)22-16(21-14)23-29(24,25)11-6-20-10-5-8(17)3-4-9(10)11/h3-6,12,20H,7H2,1-2H3,(H,21,22,23)
InChIKeyXOGWDOQJALJSFM-UHFFFAOYSA-N
MW493.29 g/mol
LogP3.18
Rot. Bonds8

About 6-bromo-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide

6-bromo-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide (PubChem CID 164907921) has the molecular formula C16H15BrF2N4O5S and a molecular weight of 493.29 g/mol. Its IUPAC name is 6-bromo-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide.

Molecular Properties

Compound Name6-bromo-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
PubChem CID164907921
Molecular FormulaC16H15BrF2N4O5S
Molecular Weight493.29 g/mol
Exact Mass491.99
IUPAC Name6-bromo-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(Br)ccc23)nc(OC)c1OCC(F)F
InChIInChI=1S/C16H15BrF2N4O5S/c1-26-14-13(28-7-12(18)19)15(27-2)22-16(21-14)23-29(24,25)11-6-20-10-5-8(17)3-4-9(10)11/h3-6,12,20H,7H2,1-2H3,(H,21,22,23)
InChIKeyXOGWDOQJALJSFM-UHFFFAOYSA-N
XLogP3.18
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.29
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
The IUPAC name of 6-bromo-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide (CID 164907921) is 6-bromo-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide.
What is the SMILES notation for 6-bromo-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
The canonical SMILES for 6-bromo-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3cc(Br)ccc23)nc(OC)c1OCC(F)F.
What is the InChIKey of 6-bromo-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
The InChIKey is XOGWDOQJALJSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF2N4O5S/c1-26-14-13(28-7-12(18)19)15(27-2)22-16(21-14)23-29(24,25)11-6-20-10-5-8(17)3-4-9(10)11/h3-6,12,20H,7H2,1-2H3,(H,21,22,23).
What are the key properties of 6-bromo-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
6-bromo-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide has a molecular weight of 493.29 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide is sourced from PubChem (CID 164907921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).