1-(4-fluorophenyl)sulfonyl-7-(4-methoxycarbonyl-N-sulfinoanilino)-3,4-dihydro-2H-quinoline

C23H21FN2O6S2 — CID 175381269

IUPAC1-(4-fluorophenyl)sulfonyl-7-(4-methoxycarbonyl-N-sulfinoanilino)-3,4-dihydro-2H-quinoline
SMILESCOC(=O)c1ccc(N(c2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)S(=O)O)cc1
InChIInChI=1S/C23H21FN2O6S2/c1-32-23(27)17-5-9-19(10-6-17)26(33(28)29)20-11-4-16-3-2-14-25(22(16)15-20)34(30,31)21-12-7-18(24)8-13-21/h4-13,15H,2-3,14H2,1H3,(H,28,29)
InChIKeyUCHKCRZJBGANSM-UHFFFAOYSA-N
MW504.56 g/mol
LogP4.03
Rot. Bonds6

About 1-(4-fluorophenyl)sulfonyl-7-(4-methoxycarbonyl-N-sulfinoanilino)-3,4-dihydro-2H-quinoline

1-(4-fluorophenyl)sulfonyl-7-(4-methoxycarbonyl-N-sulfinoanilino)-3,4-dihydro-2H-quinoline (PubChem CID 175381269) has the molecular formula C23H21FN2O6S2 and a molecular weight of 504.56 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-7-(4-methoxycarbonyl-N-sulfinoanilino)-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-7-(4-methoxycarbonyl-N-sulfinoanilino)-3,4-dihydro-2H-quinoline
PubChem CID175381269
Molecular FormulaC23H21FN2O6S2
Molecular Weight504.56 g/mol
Exact Mass504.08
IUPAC Name1-(4-fluorophenyl)sulfonyl-7-(4-methoxycarbonyl-N-sulfinoanilino)-3,4-dihydro-2H-quinoline
SMILESCOC(=O)c1ccc(N(c2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)S(=O)O)cc1
InChIInChI=1S/C23H21FN2O6S2/c1-32-23(27)17-5-9-19(10-6-17)26(33(28)29)20-11-4-16-3-2-14-25(22(16)15-20)34(30,31)21-12-7-18(24)8-13-21/h4-13,15H,2-3,14H2,1H3,(H,28,29)
InChIKeyUCHKCRZJBGANSM-UHFFFAOYSA-N
XLogP4.03
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfonyl]benzoate
CID 175307114
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-4-methylbenzamide
CID 18565156
methyl 2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]benzoate
CID 141486298
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-4-methoxybenzenesulfonamide
CID 18565201
5-chloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-methoxybenzamide
CID 27443748
methyl 5-[(6-fluoro-2,3-dihydroindol-1-yl)sulfonyl]-2-hydroxybenzoate
CID 71882388
1-(2,6-difluorophenyl)-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone
CID 159962805
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-nitrobenzamide
CID 16835287
2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfonyl]benzoic acid
CID 175307011
2-chloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-6-methylpyridine-4-carboxamide
CID 90088454
2-fluoro-5-[(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid
CID 56797641
1-chloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]methanesulfonamide
CID 43990533

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-7-(4-methoxycarbonyl-N-sulfinoanilino)-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-7-(4-methoxycarbonyl-N-sulfinoanilino)-3,4-dihydro-2H-quinoline (CID 175381269) is 1-(4-fluorophenyl)sulfonyl-7-(4-methoxycarbonyl-N-sulfinoanilino)-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-7-(4-methoxycarbonyl-N-sulfinoanilino)-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-7-(4-methoxycarbonyl-N-sulfinoanilino)-3,4-dihydro-2H-quinoline is COC(=O)c1ccc(N(c2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)S(=O)O)cc1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-7-(4-methoxycarbonyl-N-sulfinoanilino)-3,4-dihydro-2H-quinoline?
The InChIKey is UCHKCRZJBGANSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O6S2/c1-32-23(27)17-5-9-19(10-6-17)26(33(28)29)20-11-4-16-3-2-14-25(22(16)15-20)34(30,31)21-12-7-18(24)8-13-21/h4-13,15H,2-3,14H2,1H3,(H,28,29).
What are the key properties of 1-(4-fluorophenyl)sulfonyl-7-(4-methoxycarbonyl-N-sulfinoanilino)-3,4-dihydro-2H-quinoline?
1-(4-fluorophenyl)sulfonyl-7-(4-methoxycarbonyl-N-sulfinoanilino)-3,4-dihydro-2H-quinoline has a molecular weight of 504.56 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-7-(4-methoxycarbonyl-N-sulfinoanilino)-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 175381269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).