N-[4,6-dimethoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide

C16H14F4N4O5S — CID 169225681

IUPACN-[4,6-dimethoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(F)ccc23)nc(OC)c1OC(F)(F)CF
InChIInChI=1S/C16H14F4N4O5S/c1-27-13-12(29-16(19,20)7-17)14(28-2)23-15(22-13)24-30(25,26)11-6-21-10-5-8(18)3-4-9(10)11/h3-6,21H,7H2,1-2H3,(H,22,23,24)
InChIKeySRHBXSVOPJQTFQ-UHFFFAOYSA-N
MW450.37 g/mol
LogP2.86
Rot. Bonds8

About N-[4,6-dimethoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide

N-[4,6-dimethoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide (PubChem CID 169225681) has the molecular formula C16H14F4N4O5S and a molecular weight of 450.37 g/mol. Its IUPAC name is N-[4,6-dimethoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide.

Molecular Properties

Compound NameN-[4,6-dimethoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide
PubChem CID169225681
Molecular FormulaC16H14F4N4O5S
Molecular Weight450.37 g/mol
Exact Mass450.06
IUPAC NameN-[4,6-dimethoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(F)ccc23)nc(OC)c1OC(F)(F)CF
InChIInChI=1S/C16H14F4N4O5S/c1-27-13-12(29-16(19,20)7-17)14(28-2)23-15(22-13)24-30(25,26)11-6-21-10-5-8(18)3-4-9(10)11/h3-6,21H,7H2,1-2H3,(H,22,23,24)
InChIKeySRHBXSVOPJQTFQ-UHFFFAOYSA-N
XLogP2.86
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4,6-dimethoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide?
The IUPAC name of N-[4,6-dimethoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide (CID 169225681) is N-[4,6-dimethoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide.
What is the SMILES notation for N-[4,6-dimethoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide?
The canonical SMILES for N-[4,6-dimethoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3cc(F)ccc23)nc(OC)c1OC(F)(F)CF.
What is the InChIKey of N-[4,6-dimethoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide?
The InChIKey is SRHBXSVOPJQTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N4O5S/c1-27-13-12(29-16(19,20)7-17)14(28-2)23-15(22-13)24-30(25,26)11-6-21-10-5-8(18)3-4-9(10)11/h3-6,21H,7H2,1-2H3,(H,22,23,24).
What are the key properties of N-[4,6-dimethoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide?
N-[4,6-dimethoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide has a molecular weight of 450.37 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,6-dimethoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-6-fluoro-1H-indole-3-sulfonamide is sourced from PubChem (CID 169225681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).