2-chloro-3,6-difluoro-N-[1-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide

C23H19ClF2N2O5S2 — CID 69281993

IUPAC2-chloro-3,6-difluoro-N-[1-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2CCCc3ccc(NC(=O)c4c(F)ccc(F)c4Cl)cc32)cc1
InChIInChI=1S/C23H19ClF2N2O5S2/c1-34(30,31)16-6-8-17(9-7-16)35(32,33)28-12-2-3-14-4-5-15(13-20(14)28)27-23(29)21-18(25)10-11-19(26)22(21)24/h4-11,13H,2-3,12H2,1H3,(H,27,29)
InChIKeyXYBFSZOOLKIIES-UHFFFAOYSA-N
MW541.00 g/mol
LogP4.42
Rot. Bonds5

About 2-chloro-3,6-difluoro-N-[1-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide

2-chloro-3,6-difluoro-N-[1-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide (PubChem CID 69281993) has the molecular formula C23H19ClF2N2O5S2 and a molecular weight of 541.00 g/mol. Its IUPAC name is 2-chloro-3,6-difluoro-N-[1-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide.

Molecular Properties

Compound Name2-chloro-3,6-difluoro-N-[1-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide
PubChem CID69281993
Molecular FormulaC23H19ClF2N2O5S2
Molecular Weight541.00 g/mol
Exact Mass540.04
IUPAC Name2-chloro-3,6-difluoro-N-[1-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2CCCc3ccc(NC(=O)c4c(F)ccc(F)c4Cl)cc32)cc1
InChIInChI=1S/C23H19ClF2N2O5S2/c1-34(30,31)16-6-8-17(9-7-16)35(32,33)28-12-2-3-14-4-5-15(13-20(14)28)27-23(29)21-18(25)10-11-19(26)22(21)24/h4-11,13H,2-3,12H2,1H3,(H,27,29)
InChIKeyXYBFSZOOLKIIES-UHFFFAOYSA-N
XLogP4.42
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.00
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2,6-difluorobenzamide
CID 18565104
2,6-dichloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 69282851
5-chloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-methoxybenzamide
CID 27443748
2-chloro-6-fluoro-N-[1-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 69282231
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-4-methylbenzamide
CID 18565156
2-chloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-6-methylpyridine-4-carboxamide
CID 90088454
1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(4-chlorophenyl)urea
CID 30372801
2,6-dimethoxy-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 43990338
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chlorobenzamide
CID 18565097
2-chloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]pyridine-4-carboxamide
CID 90088378
N'-(3-fluoro-4-methylphenyl)-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]oxamide
CID 18578114
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-1H-pyrrole-2-carboxamide
CID 90088376

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,6-difluoro-N-[1-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide?
The IUPAC name of 2-chloro-3,6-difluoro-N-[1-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide (CID 69281993) is 2-chloro-3,6-difluoro-N-[1-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide.
What is the SMILES notation for 2-chloro-3,6-difluoro-N-[1-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide?
The canonical SMILES for 2-chloro-3,6-difluoro-N-[1-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide is CS(=O)(=O)c1ccc(S(=O)(=O)N2CCCc3ccc(NC(=O)c4c(F)ccc(F)c4Cl)cc32)cc1.
What is the InChIKey of 2-chloro-3,6-difluoro-N-[1-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide?
The InChIKey is XYBFSZOOLKIIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N2O5S2/c1-34(30,31)16-6-8-17(9-7-16)35(32,33)28-12-2-3-14-4-5-15(13-20(14)28)27-23(29)21-18(25)10-11-19(26)22(21)24/h4-11,13H,2-3,12H2,1H3,(H,27,29).
What are the key properties of 2-chloro-3,6-difluoro-N-[1-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide?
2-chloro-3,6-difluoro-N-[1-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide has a molecular weight of 541.00 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,6-difluoro-N-[1-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide is sourced from PubChem (CID 69281993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).