2,2-bis(4-chlorophenyl)-6,7-dimethoxy-1-(4-methylphenyl)sulfonyl-4-phenylquinoline

C36H29Cl2NO4S — CID 132602625

IUPAC2,2-bis(4-chlorophenyl)-6,7-dimethoxy-1-(4-methylphenyl)sulfonyl-4-phenylquinoline
SMILESCOc1cc2c(cc1OC)N(S(=O)(=O)c1ccc(C)cc1)C(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C=C2c1ccccc1
InChIInChI=1S/C36H29Cl2NO4S/c1-24-9-19-30(20-10-24)44(40,41)39-33-22-35(43-3)34(42-2)21-31(33)32(25-7-5-4-6-8-25)23-36(39,26-11-15-28(37)16-12-26)27-13-17-29(38)18-14-27/h4-23H,1-3H3
InChIKeyOIYODSZTHVGLIH-UHFFFAOYSA-N
MW642.60 g/mol
LogP8.90
Rot. Bonds7

About 2,2-bis(4-chlorophenyl)-6,7-dimethoxy-1-(4-methylphenyl)sulfonyl-4-phenylquinoline

2,2-bis(4-chlorophenyl)-6,7-dimethoxy-1-(4-methylphenyl)sulfonyl-4-phenylquinoline (PubChem CID 132602625) has the molecular formula C36H29Cl2NO4S and a molecular weight of 642.60 g/mol. Its IUPAC name is 2,2-bis(4-chlorophenyl)-6,7-dimethoxy-1-(4-methylphenyl)sulfonyl-4-phenylquinoline.

Molecular Properties

Compound Name2,2-bis(4-chlorophenyl)-6,7-dimethoxy-1-(4-methylphenyl)sulfonyl-4-phenylquinoline
PubChem CID132602625
Molecular FormulaC36H29Cl2NO4S
Molecular Weight642.60 g/mol
Exact Mass641.12
IUPAC Name2,2-bis(4-chlorophenyl)-6,7-dimethoxy-1-(4-methylphenyl)sulfonyl-4-phenylquinoline
SMILESCOc1cc2c(cc1OC)N(S(=O)(=O)c1ccc(C)cc1)C(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C=C2c1ccccc1
InChIInChI=1S/C36H29Cl2NO4S/c1-24-9-19-30(20-10-24)44(40,41)39-33-22-35(43-3)34(42-2)21-31(33)32(25-7-5-4-6-8-25)23-36(39,26-11-15-28(37)16-12-26)27-13-17-29(38)18-14-27/h4-23H,1-3H3
InChIKeyOIYODSZTHVGLIH-UHFFFAOYSA-N
XLogP8.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.60
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5,5-bis(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1,2-oxazole
CID 102308221
2-iodo-4-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrole
CID 141137039
3-(4-chloro-2,6-dimethylphenyl)-4-[2-(4-methoxyphenyl)-3,3-diphenyloxiran-2-yl]-1-(4-methylphenyl)sulfonylpyrrole
CID 175789115
5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydropyrazole
CID 11841107
N-[(4-chlorophenyl)-(2-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 122208016
2-(benzenesulfonyl)-3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole
CID 4963246
(4-chlorophenyl)-[3-(4-methylphenyl)sulfonyl-2-phenylimidazol-4-yl]methanol
CID 171986052
5-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenylpyrazole
CID 135029088
4-(5-chloro-2-methoxyphenyl)benzenesulfonyl fluoride
CID 177414477
3,6-bis(3,4-dimethoxyphenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazine
CID 102109813
3-[2-bromo-3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-6-chloro-1-(4-methylphenyl)sulfonylindole
CID 66987157
1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 113077138

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(4-chlorophenyl)-6,7-dimethoxy-1-(4-methylphenyl)sulfonyl-4-phenylquinoline?
The IUPAC name of 2,2-bis(4-chlorophenyl)-6,7-dimethoxy-1-(4-methylphenyl)sulfonyl-4-phenylquinoline (CID 132602625) is 2,2-bis(4-chlorophenyl)-6,7-dimethoxy-1-(4-methylphenyl)sulfonyl-4-phenylquinoline.
What is the SMILES notation for 2,2-bis(4-chlorophenyl)-6,7-dimethoxy-1-(4-methylphenyl)sulfonyl-4-phenylquinoline?
The canonical SMILES for 2,2-bis(4-chlorophenyl)-6,7-dimethoxy-1-(4-methylphenyl)sulfonyl-4-phenylquinoline is COc1cc2c(cc1OC)N(S(=O)(=O)c1ccc(C)cc1)C(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C=C2c1ccccc1.
What is the InChIKey of 2,2-bis(4-chlorophenyl)-6,7-dimethoxy-1-(4-methylphenyl)sulfonyl-4-phenylquinoline?
The InChIKey is OIYODSZTHVGLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29Cl2NO4S/c1-24-9-19-30(20-10-24)44(40,41)39-33-22-35(43-3)34(42-2)21-31(33)32(25-7-5-4-6-8-25)23-36(39,26-11-15-28(37)16-12-26)27-13-17-29(38)18-14-27/h4-23H,1-3H3.
What are the key properties of 2,2-bis(4-chlorophenyl)-6,7-dimethoxy-1-(4-methylphenyl)sulfonyl-4-phenylquinoline?
2,2-bis(4-chlorophenyl)-6,7-dimethoxy-1-(4-methylphenyl)sulfonyl-4-phenylquinoline has a molecular weight of 642.60 g/mol, XLogP of 8.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(4-chlorophenyl)-6,7-dimethoxy-1-(4-methylphenyl)sulfonyl-4-phenylquinoline is sourced from PubChem (CID 132602625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).