3,4-difluoro-N-[1-(3-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzenesulfonamide

C22H20F2N2O6S3 — CID 175293375

IUPAC3,4-difluoro-N-[1-(3-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzenesulfonamide
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)N2CCCc3ccc(NS(=O)(=O)c4ccc(F)c(F)c4)cc32)c1
InChIInChI=1S/C22H20F2N2O6S3/c1-33(27,28)17-5-2-6-19(13-17)35(31,32)26-11-3-4-15-7-8-16(12-22(15)26)25-34(29,30)18-9-10-20(23)21(24)14-18/h2,5-10,12-14,25H,3-4,11H2,1H3
InChIKeyKCQLFXFTPMHWJQ-UHFFFAOYSA-N
MW542.61 g/mol
LogP3.31
Rot. Bonds6

About 3,4-difluoro-N-[1-(3-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzenesulfonamide

3,4-difluoro-N-[1-(3-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzenesulfonamide (PubChem CID 175293375) has the molecular formula C22H20F2N2O6S3 and a molecular weight of 542.61 g/mol. Its IUPAC name is 3,4-difluoro-N-[1-(3-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-[1-(3-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzenesulfonamide
PubChem CID175293375
Molecular FormulaC22H20F2N2O6S3
Molecular Weight542.61 g/mol
Exact Mass542.05
IUPAC Name3,4-difluoro-N-[1-(3-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzenesulfonamide
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)N2CCCc3ccc(NS(=O)(=O)c4ccc(F)c(F)c4)cc32)c1
InChIInChI=1S/C22H20F2N2O6S3/c1-33(27,28)17-5-2-6-19(13-17)35(31,32)26-11-3-4-15-7-8-16(12-22(15)26)25-34(29,30)18-9-10-20(23)21(24)14-18/h2,5-10,12-14,25H,3-4,11H2,1H3
InChIKeyKCQLFXFTPMHWJQ-UHFFFAOYSA-N
XLogP3.31
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.61
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3,4-difluoro-N-[1-(3-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzenesulfonamide with MolForge

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Related Compounds

3-fluoro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzenesulfonamide
CID 18565205
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-fluorobenzenesulfonamide
CID 18565180
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2,5-difluorobenzenesulfonamide
CID 43990471
N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 7517975
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-4-methoxybenzenesulfonamide
CID 18565201
3-fluoro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)benzenesulfonamide
CID 43990543
2-fluoro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)benzenesulfonamide
CID 7517968
4-fluoro-3-methyl-N-(1-methylsulfonyl-2,3-dihydroindol-6-yl)benzenesulfonamide
CID 112506309
2-chloro-3,6-difluoro-N-[1-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 69281993
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-nitrobenzenesulfonamide
CID 43990523
2-methyl-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzenesulfonamide
CID 43990514
4-chloro-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)benzenesulfonamide
CID 20963050

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[1-(3-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-[1-(3-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzenesulfonamide (CID 175293375) is 3,4-difluoro-N-[1-(3-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-[1-(3-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-[1-(3-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzenesulfonamide is CS(=O)(=O)c1cccc(S(=O)(=O)N2CCCc3ccc(NS(=O)(=O)c4ccc(F)c(F)c4)cc32)c1.
What is the InChIKey of 3,4-difluoro-N-[1-(3-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzenesulfonamide?
The InChIKey is KCQLFXFTPMHWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O6S3/c1-33(27,28)17-5-2-6-19(13-17)35(31,32)26-11-3-4-15-7-8-16(12-22(15)26)25-34(29,30)18-9-10-20(23)21(24)14-18/h2,5-10,12-14,25H,3-4,11H2,1H3.
What are the key properties of 3,4-difluoro-N-[1-(3-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzenesulfonamide?
3,4-difluoro-N-[1-(3-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzenesulfonamide has a molecular weight of 542.61 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[1-(3-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzenesulfonamide is sourced from PubChem (CID 175293375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).