2-[4-fluoro-3-[(3-fluorophenyl)sulfonylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid

C24H22F2N2O4S — CID 67440485

IUPAC2-[4-fluoro-3-[(3-fluorophenyl)sulfonylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
SMILESCC1(C)Cc2cc(C(=O)O)ccc2NC1c1ccc(F)c(NS(=O)(=O)c2cccc(F)c2)c1
InChIInChI=1S/C24H22F2N2O4S/c1-24(2)13-16-10-15(23(29)30)7-9-20(16)27-22(24)14-6-8-19(26)21(11-14)28-33(31,32)18-5-3-4-17(25)12-18/h3-12,22,27-28H,13H2,1-2H3,(H,29,30)
InChIKeyAHPCNLQCVSXGOQ-UHFFFAOYSA-N
MW472.51 g/mol
LogP5.20
Rot. Bonds5

About 2-[4-fluoro-3-[(3-fluorophenyl)sulfonylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid

2-[4-fluoro-3-[(3-fluorophenyl)sulfonylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid (PubChem CID 67440485) has the molecular formula C24H22F2N2O4S and a molecular weight of 472.51 g/mol. Its IUPAC name is 2-[4-fluoro-3-[(3-fluorophenyl)sulfonylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-fluoro-3-[(3-fluorophenyl)sulfonylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
PubChem CID67440485
Molecular FormulaC24H22F2N2O4S
Molecular Weight472.51 g/mol
Exact Mass472.13
IUPAC Name2-[4-fluoro-3-[(3-fluorophenyl)sulfonylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
SMILESCC1(C)Cc2cc(C(=O)O)ccc2NC1c1ccc(F)c(NS(=O)(=O)c2cccc(F)c2)c1
InChIInChI=1S/C24H22F2N2O4S/c1-24(2)13-16-10-15(23(29)30)7-9-20(16)27-22(24)14-6-8-19(26)21(11-14)28-33(31,32)18-5-3-4-17(25)12-18/h3-12,22,27-28H,13H2,1-2H3,(H,29,30)
InChIKeyAHPCNLQCVSXGOQ-UHFFFAOYSA-N
XLogP5.20
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-[(3-fluorophenyl)sulfonylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?
The IUPAC name of 2-[4-fluoro-3-[(3-fluorophenyl)sulfonylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid (CID 67440485) is 2-[4-fluoro-3-[(3-fluorophenyl)sulfonylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid.
What is the SMILES notation for 2-[4-fluoro-3-[(3-fluorophenyl)sulfonylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?
The canonical SMILES for 2-[4-fluoro-3-[(3-fluorophenyl)sulfonylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid is CC1(C)Cc2cc(C(=O)O)ccc2NC1c1ccc(F)c(NS(=O)(=O)c2cccc(F)c2)c1.
What is the InChIKey of 2-[4-fluoro-3-[(3-fluorophenyl)sulfonylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?
The InChIKey is AHPCNLQCVSXGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N2O4S/c1-24(2)13-16-10-15(23(29)30)7-9-20(16)27-22(24)14-6-8-19(26)21(11-14)28-33(31,32)18-5-3-4-17(25)12-18/h3-12,22,27-28H,13H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-fluoro-3-[(3-fluorophenyl)sulfonylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?
2-[4-fluoro-3-[(3-fluorophenyl)sulfonylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid has a molecular weight of 472.51 g/mol, XLogP of 5.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-[(3-fluorophenyl)sulfonylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid is sourced from PubChem (CID 67440485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).