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

C16H16BrFN4O5S — CID 169225613

IUPAC6-bromo-N-[5-(2-fluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(Br)ccc23)nc(OC)c1OCCF
InChIInChI=1S/C16H16BrFN4O5S/c1-25-14-13(27-6-5-18)15(26-2)21-16(20-14)22-28(23,24)12-8-19-11-7-9(17)3-4-10(11)12/h3-4,7-8,19H,5-6H2,1-2H3,(H,20,21,22)
InChIKeyDQYKQRYOQGLPAC-UHFFFAOYSA-N
MW475.30 g/mol
LogP2.89
Rot. Bonds8

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

6-bromo-N-[5-(2-fluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide (PubChem CID 169225613) has the molecular formula C16H16BrFN4O5S and a molecular weight of 475.30 g/mol. Its IUPAC name is 6-bromo-N-[5-(2-fluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide.

Molecular Properties

Compound Name6-bromo-N-[5-(2-fluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
PubChem CID169225613
Molecular FormulaC16H16BrFN4O5S
Molecular Weight475.30 g/mol
Exact Mass474.00
IUPAC Name6-bromo-N-[5-(2-fluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(Br)ccc23)nc(OC)c1OCCF
InChIInChI=1S/C16H16BrFN4O5S/c1-25-14-13(27-6-5-18)15(26-2)21-16(20-14)22-28(23,24)12-8-19-11-7-9(17)3-4-10(11)12/h3-4,7-8,19H,5-6H2,1-2H3,(H,20,21,22)
InChIKeyDQYKQRYOQGLPAC-UHFFFAOYSA-N
XLogP2.89
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.30
LogP ≤ 52.89
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-fluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
The IUPAC name of 6-bromo-N-[5-(2-fluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide (CID 169225613) is 6-bromo-N-[5-(2-fluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide.
What is the SMILES notation for 6-bromo-N-[5-(2-fluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
The canonical SMILES for 6-bromo-N-[5-(2-fluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3cc(Br)ccc23)nc(OC)c1OCCF.
What is the InChIKey of 6-bromo-N-[5-(2-fluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
The InChIKey is DQYKQRYOQGLPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN4O5S/c1-25-14-13(27-6-5-18)15(26-2)21-16(20-14)22-28(23,24)12-8-19-11-7-9(17)3-4-10(11)12/h3-4,7-8,19H,5-6H2,1-2H3,(H,20,21,22).
What are the key properties of 6-bromo-N-[5-(2-fluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
6-bromo-N-[5-(2-fluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide has a molecular weight of 475.30 g/mol, XLogP of 2.89, 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-fluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide is sourced from PubChem (CID 169225613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).