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

C15H13F3N4O5S — CID 169225631

IUPACN-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(F)ccc23)nc(OC)c1OC(F)F
InChIInChI=1S/C15H13F3N4O5S/c1-25-12-11(27-14(17)18)13(26-2)21-15(20-12)22-28(23,24)10-6-19-9-5-7(16)3-4-8(9)10/h3-6,14,19H,1-2H3,(H,20,21,22)
InChIKeyHZJWHRRTRBIQLR-UHFFFAOYSA-N
MW418.35 g/mol
LogP2.52
Rot. Bonds7

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

N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide (PubChem CID 169225631) has the molecular formula C15H13F3N4O5S and a molecular weight of 418.35 g/mol. Its IUPAC name is N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide.

Molecular Properties

Compound NameN-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide
PubChem CID169225631
Molecular FormulaC15H13F3N4O5S
Molecular Weight418.35 g/mol
Exact Mass418.06
IUPAC NameN-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(F)ccc23)nc(OC)c1OC(F)F
InChIInChI=1S/C15H13F3N4O5S/c1-25-12-11(27-14(17)18)13(26-2)21-15(20-12)22-28(23,24)10-6-19-9-5-7(16)3-4-8(9)10/h3-6,14,19H,1-2H3,(H,20,21,22)
InChIKeyHZJWHRRTRBIQLR-UHFFFAOYSA-N
XLogP2.52
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide?
The IUPAC name of N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide (CID 169225631) is N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide.
What is the SMILES notation for N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide?
The canonical SMILES for N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3cc(F)ccc23)nc(OC)c1OC(F)F.
What is the InChIKey of N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide?
The InChIKey is HZJWHRRTRBIQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O5S/c1-25-12-11(27-14(17)18)13(26-2)21-15(20-12)22-28(23,24)10-6-19-9-5-7(16)3-4-8(9)10/h3-6,14,19H,1-2H3,(H,20,21,22).
What are the key properties of N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide?
N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide has a molecular weight of 418.35 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide is sourced from PubChem (CID 169225631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).