4-[(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid

C14H12F2N2O4S — CID 99773671

IUPAC4-[(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCCc3c(F)cc(F)cc32)c[nH]1
InChIInChI=1S/C14H12F2N2O4S/c15-8-4-11(16)10-2-1-3-18(13(10)5-8)23(21,22)9-6-12(14(19)20)17-7-9/h4-7,17H,1-3H2,(H,19,20)
InChIKeyVHDPRPJSZURACY-UHFFFAOYSA-N
MW342.32 g/mol
LogP2.13
Rot. Bonds3

About 4-[(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid

4-[(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 99773671) has the molecular formula C14H12F2N2O4S and a molecular weight of 342.32 g/mol. Its IUPAC name is 4-[(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
PubChem CID99773671
Molecular FormulaC14H12F2N2O4S
Molecular Weight342.32 g/mol
Exact Mass342.05
IUPAC Name4-[(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCCc3c(F)cc(F)cc32)c[nH]1
InChIInChI=1S/C14H12F2N2O4S/c15-8-4-11(16)10-2-1-3-18(13(10)5-8)23(21,22)9-6-12(14(19)20)17-7-9/h4-7,17H,1-3H2,(H,19,20)
InChIKeyVHDPRPJSZURACY-UHFFFAOYSA-N
XLogP2.13
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid with MolForge

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Related Compounds

4-[(5-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
CID 139013412
4-(azetidin-1-ylsulfonyl)-1H-pyrrole-2-carboxylic acid
CID 43440229
5,7-difluoro-1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinoline
CID 39840756
4-[(3,5-difluorophenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 29051788
4-(4-hydroxypiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 28740525
4-(2,6-dimethylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 43208784
N-cyclopropyl-4-[(4,6-difluoro-2,3-dihydroindol-1-yl)sulfonyl]benzenesulfonamide
CID 112846260
2-fluoro-5-[(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid
CID 56797641
4-(4-acetylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 29034568
4,6-difluoro-2,3-dihydroindole-1-carboxylic acid
CID 175962184
2-chloro-1-(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 131264590
4-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
CID 65366054

Frequently Asked Questions

What is the IUPAC name of 4-[(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid (CID 99773671) is 4-[(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid is O=C(O)c1cc(S(=O)(=O)N2CCCc3c(F)cc(F)cc32)c[nH]1.
What is the InChIKey of 4-[(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is VHDPRPJSZURACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O4S/c15-8-4-11(16)10-2-1-3-18(13(10)5-8)23(21,22)9-6-12(14(19)20)17-7-9/h4-7,17H,1-3H2,(H,19,20).
What are the key properties of 4-[(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid?
4-[(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 342.32 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 99773671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).