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

C17H16F4N4O5S — CID 169225625

IUPACN-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(C(F)F)ccc23)nc(OC)c1OCC(F)F
InChIInChI=1S/C17H16F4N4O5S/c1-28-15-13(30-7-12(18)19)16(29-2)24-17(23-15)25-31(26,27)11-6-22-10-5-8(14(20)21)3-4-9(10)11/h3-6,12,14,22H,7H2,1-2H3,(H,23,24,25)
InChIKeyXDNLSEFACSDHDW-UHFFFAOYSA-N
MW464.40 g/mol
LogP3.36
Rot. Bonds9

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

N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-indole-3-sulfonamide (PubChem CID 169225625) has the molecular formula C17H16F4N4O5S and a molecular weight of 464.40 g/mol. Its IUPAC name is N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-indole-3-sulfonamide.

Molecular Properties

Compound NameN-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-indole-3-sulfonamide
PubChem CID169225625
Molecular FormulaC17H16F4N4O5S
Molecular Weight464.40 g/mol
Exact Mass464.08
IUPAC NameN-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(C(F)F)ccc23)nc(OC)c1OCC(F)F
InChIInChI=1S/C17H16F4N4O5S/c1-28-15-13(30-7-12(18)19)16(29-2)24-17(23-15)25-31(26,27)11-6-22-10-5-8(14(20)21)3-4-9(10)11/h3-6,12,14,22H,7H2,1-2H3,(H,23,24,25)
InChIKeyXDNLSEFACSDHDW-UHFFFAOYSA-N
XLogP3.36
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 53.36
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-(difluoromethyl)-1H-indole-3-sulfonamide?
The IUPAC name of N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-indole-3-sulfonamide (CID 169225625) is N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-indole-3-sulfonamide.
What is the SMILES notation for N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-indole-3-sulfonamide?
The canonical SMILES for N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-indole-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3cc(C(F)F)ccc23)nc(OC)c1OCC(F)F.
What is the InChIKey of N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-indole-3-sulfonamide?
The InChIKey is XDNLSEFACSDHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N4O5S/c1-28-15-13(30-7-12(18)19)16(29-2)24-17(23-15)25-31(26,27)11-6-22-10-5-8(14(20)21)3-4-9(10)11/h3-6,12,14,22H,7H2,1-2H3,(H,23,24,25).
What are the key properties of N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-indole-3-sulfonamide?
N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-indole-3-sulfonamide has a molecular weight of 464.40 g/mol, XLogP of 3.36, 9 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-(difluoromethyl)-1H-indole-3-sulfonamide is sourced from PubChem (CID 169225625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).