4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-fluoro-6-methylsulfonylquinoline-3-carboxamide

C19H16FN3O4S — CID 11269607

IUPAC4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-fluoro-6-methylsulfonylquinoline-3-carboxamide
SMILESCS(=O)(=O)c1cc(F)c2ncc(C(N)=O)c(Nc3cccc4c3CCO4)c2c1
InChIInChI=1S/C19H16FN3O4S/c1-28(25,26)10-7-12-17(13(19(21)24)9-22-18(12)14(20)8-10)23-15-3-2-4-16-11(15)5-6-27-16/h2-4,7-9H,5-6H2,1H3,(H2,21,24)(H,22,23)
InChIKeyLXULESJGVFBYNB-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.55
Rot. Bonds4

About 4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-fluoro-6-methylsulfonylquinoline-3-carboxamide

4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-fluoro-6-methylsulfonylquinoline-3-carboxamide (PubChem CID 11269607) has the molecular formula C19H16FN3O4S and a molecular weight of 401.42 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-fluoro-6-methylsulfonylquinoline-3-carboxamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-fluoro-6-methylsulfonylquinoline-3-carboxamide
PubChem CID11269607
Molecular FormulaC19H16FN3O4S
Molecular Weight401.42 g/mol
Exact Mass401.08
IUPAC Name4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-fluoro-6-methylsulfonylquinoline-3-carboxamide
SMILESCS(=O)(=O)c1cc(F)c2ncc(C(N)=O)c(Nc3cccc4c3CCO4)c2c1
InChIInChI=1S/C19H16FN3O4S/c1-28(25,26)10-7-12-17(13(19(21)24)9-22-18(12)14(20)8-10)23-15-3-2-4-16-11(15)5-6-27-16/h2-4,7-9H,5-6H2,1H3,(H2,21,24)(H,22,23)
InChIKeyLXULESJGVFBYNB-UHFFFAOYSA-N
XLogP2.55
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-fluoro-6-methylsulfonylquinoline-3-carboxamide?
The IUPAC name of 4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-fluoro-6-methylsulfonylquinoline-3-carboxamide (CID 11269607) is 4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-fluoro-6-methylsulfonylquinoline-3-carboxamide.
What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-fluoro-6-methylsulfonylquinoline-3-carboxamide?
The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-fluoro-6-methylsulfonylquinoline-3-carboxamide is CS(=O)(=O)c1cc(F)c2ncc(C(N)=O)c(Nc3cccc4c3CCO4)c2c1.
What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-fluoro-6-methylsulfonylquinoline-3-carboxamide?
The InChIKey is LXULESJGVFBYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O4S/c1-28(25,26)10-7-12-17(13(19(21)24)9-22-18(12)14(20)8-10)23-15-3-2-4-16-11(15)5-6-27-16/h2-4,7-9H,5-6H2,1H3,(H2,21,24)(H,22,23).
What are the key properties of 4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-fluoro-6-methylsulfonylquinoline-3-carboxamide?
4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-fluoro-6-methylsulfonylquinoline-3-carboxamide has a molecular weight of 401.42 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-fluoro-6-methylsulfonylquinoline-3-carboxamide is sourced from PubChem (CID 11269607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).