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

C16H15F3N4O5S — CID 169225628

IUPACN-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(F)ccc23)nc(OC)c1OCC(F)F
InChIInChI=1S/C16H15F3N4O5S/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)
InChIKeyCJVNFEMIALMKDT-UHFFFAOYSA-N
MW432.38 g/mol
LogP2.56
Rot. Bonds8

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

N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide (PubChem CID 169225628) has the molecular formula C16H15F3N4O5S and a molecular weight of 432.38 g/mol. Its IUPAC name is N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide.

Molecular Properties

Compound NameN-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide
PubChem CID169225628
Molecular FormulaC16H15F3N4O5S
Molecular Weight432.38 g/mol
Exact Mass432.07
IUPAC NameN-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(F)ccc23)nc(OC)c1OCC(F)F
InChIInChI=1S/C16H15F3N4O5S/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)
InChIKeyCJVNFEMIALMKDT-UHFFFAOYSA-N
XLogP2.56
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide?
The IUPAC name of N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide (CID 169225628) is N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide.
What is the SMILES notation for N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide?
The canonical SMILES for N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3cc(F)ccc23)nc(OC)c1OCC(F)F.
What is the InChIKey of N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide?
The InChIKey is CJVNFEMIALMKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O5S/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 N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide?
N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide has a molecular weight of 432.38 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide is sourced from PubChem (CID 169225628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).