6-chloro-N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide

C15H12ClF3N4O5S — CID 164907829

IUPAC6-chloro-N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3c(F)c(Cl)ccc23)nc(OC)c1OC(F)F
InChIInChI=1S/C15H12ClF3N4O5S/c1-26-12-11(28-14(18)19)13(27-2)22-15(21-12)23-29(24,25)8-5-20-10-6(8)3-4-7(16)9(10)17/h3-5,14,20H,1-2H3,(H,21,22,23)
InChIKeyVGUIIOYWJDXQIR-UHFFFAOYSA-N
MW452.80 g/mol
LogP3.17
Rot. Bonds7

About 6-chloro-N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide

6-chloro-N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide (PubChem CID 164907829) has the molecular formula C15H12ClF3N4O5S and a molecular weight of 452.80 g/mol. Its IUPAC name is 6-chloro-N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide
PubChem CID164907829
Molecular FormulaC15H12ClF3N4O5S
Molecular Weight452.80 g/mol
Exact Mass452.02
IUPAC Name6-chloro-N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3c(F)c(Cl)ccc23)nc(OC)c1OC(F)F
InChIInChI=1S/C15H12ClF3N4O5S/c1-26-12-11(28-14(18)19)13(27-2)22-15(21-12)23-29(24,25)8-5-20-10-6(8)3-4-7(16)9(10)17/h3-5,14,20H,1-2H3,(H,21,22,23)
InChIKeyVGUIIOYWJDXQIR-UHFFFAOYSA-N
XLogP3.17
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.80
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide?
The IUPAC name of 6-chloro-N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide (CID 164907829) is 6-chloro-N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide.
What is the SMILES notation for 6-chloro-N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide?
The canonical SMILES for 6-chloro-N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3c(F)c(Cl)ccc23)nc(OC)c1OC(F)F.
What is the InChIKey of 6-chloro-N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide?
The InChIKey is VGUIIOYWJDXQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N4O5S/c1-26-12-11(28-14(18)19)13(27-2)22-15(21-12)23-29(24,25)8-5-20-10-6(8)3-4-7(16)9(10)17/h3-5,14,20H,1-2H3,(H,21,22,23).
What are the key properties of 6-chloro-N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide?
6-chloro-N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide has a molecular weight of 452.80 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide is sourced from PubChem (CID 164907829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).