N-[3-[3-[3-fluoro-2-(trifluoromethyl)phenyl]-4-oxo-7-(trifluoromethyl)cinnolin-1-yl]propyl]methanesulfonamide

C20H16F7N3O3S — CID 87129770

IUPACN-[3-[3-[3-fluoro-2-(trifluoromethyl)phenyl]-4-oxo-7-(trifluoromethyl)cinnolin-1-yl]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCn1nc(-c2cccc(F)c2C(F)(F)F)c(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C20H16F7N3O3S/c1-34(32,33)28-8-3-9-30-15-10-11(19(22,23)24)6-7-12(15)18(31)17(29-30)13-4-2-5-14(21)16(13)20(25,26)27/h2,4-7,10,28H,3,8-9H2,1H3
InChIKeyNTHINUXQLPKGDF-UHFFFAOYSA-N
MW511.42 g/mol
LogP4.18
Rot. Bonds6

About N-[3-[3-[3-fluoro-2-(trifluoromethyl)phenyl]-4-oxo-7-(trifluoromethyl)cinnolin-1-yl]propyl]methanesulfonamide

N-[3-[3-[3-fluoro-2-(trifluoromethyl)phenyl]-4-oxo-7-(trifluoromethyl)cinnolin-1-yl]propyl]methanesulfonamide (PubChem CID 87129770) has the molecular formula C20H16F7N3O3S and a molecular weight of 511.42 g/mol. Its IUPAC name is N-[3-[3-[3-fluoro-2-(trifluoromethyl)phenyl]-4-oxo-7-(trifluoromethyl)cinnolin-1-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-[3-fluoro-2-(trifluoromethyl)phenyl]-4-oxo-7-(trifluoromethyl)cinnolin-1-yl]propyl]methanesulfonamide
PubChem CID87129770
Molecular FormulaC20H16F7N3O3S
Molecular Weight511.42 g/mol
Exact Mass511.08
IUPAC NameN-[3-[3-[3-fluoro-2-(trifluoromethyl)phenyl]-4-oxo-7-(trifluoromethyl)cinnolin-1-yl]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCn1nc(-c2cccc(F)c2C(F)(F)F)c(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C20H16F7N3O3S/c1-34(32,33)28-8-3-9-30-15-10-11(19(22,23)24)6-7-12(15)18(31)17(29-30)13-4-2-5-14(21)16(13)20(25,26)27/h2,4-7,10,28H,3,8-9H2,1H3
InChIKeyNTHINUXQLPKGDF-UHFFFAOYSA-N
XLogP4.18
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-fluoro-2-(trifluoromethyl)phenyl]-4-oxo-7-(trifluoromethyl)cinnolin-1-yl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[3-[3-fluoro-2-(trifluoromethyl)phenyl]-4-oxo-7-(trifluoromethyl)cinnolin-1-yl]propyl]methanesulfonamide (CID 87129770) is N-[3-[3-[3-fluoro-2-(trifluoromethyl)phenyl]-4-oxo-7-(trifluoromethyl)cinnolin-1-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-[3-fluoro-2-(trifluoromethyl)phenyl]-4-oxo-7-(trifluoromethyl)cinnolin-1-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[3-[3-fluoro-2-(trifluoromethyl)phenyl]-4-oxo-7-(trifluoromethyl)cinnolin-1-yl]propyl]methanesulfonamide is CS(=O)(=O)NCCCn1nc(-c2cccc(F)c2C(F)(F)F)c(=O)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of N-[3-[3-[3-fluoro-2-(trifluoromethyl)phenyl]-4-oxo-7-(trifluoromethyl)cinnolin-1-yl]propyl]methanesulfonamide?
The InChIKey is NTHINUXQLPKGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F7N3O3S/c1-34(32,33)28-8-3-9-30-15-10-11(19(22,23)24)6-7-12(15)18(31)17(29-30)13-4-2-5-14(21)16(13)20(25,26)27/h2,4-7,10,28H,3,8-9H2,1H3.
What are the key properties of N-[3-[3-[3-fluoro-2-(trifluoromethyl)phenyl]-4-oxo-7-(trifluoromethyl)cinnolin-1-yl]propyl]methanesulfonamide?
N-[3-[3-[3-fluoro-2-(trifluoromethyl)phenyl]-4-oxo-7-(trifluoromethyl)cinnolin-1-yl]propyl]methanesulfonamide has a molecular weight of 511.42 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-fluoro-2-(trifluoromethyl)phenyl]-4-oxo-7-(trifluoromethyl)cinnolin-1-yl]propyl]methanesulfonamide is sourced from PubChem (CID 87129770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).