6,7-dichloro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]quinoxaline

C34H27Cl2N3O4S2 — CID 68956658

IUPAC6,7-dichloro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]quinoxaline
SMILESCC(C)(c1cc(-c2cccc(-c3nc4cc(Cl)c(Cl)cc4nc3-c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C34H27Cl2N3O4S2/c1-34(2,45(4,42)43)24-16-23-9-6-14-37-31(23)26(17-24)21-7-5-8-22(15-21)33-32(20-10-12-25(13-11-20)44(3,40)41)38-29-18-27(35)28(36)19-30(29)39-33/h5-19H,1-4H3
InChIKeyJBWTVVQSCWHKQY-UHFFFAOYSA-N
MW676.65 g/mol
LogP8.17
Rot. Bonds6

About 6,7-dichloro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]quinoxaline

6,7-dichloro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]quinoxaline (PubChem CID 68956658) has the molecular formula C34H27Cl2N3O4S2 and a molecular weight of 676.65 g/mol. Its IUPAC name is 6,7-dichloro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]quinoxaline.

Molecular Properties

Compound Name6,7-dichloro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]quinoxaline
PubChem CID68956658
Molecular FormulaC34H27Cl2N3O4S2
Molecular Weight676.65 g/mol
Exact Mass675.08
IUPAC Name6,7-dichloro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]quinoxaline
SMILESCC(C)(c1cc(-c2cccc(-c3nc4cc(Cl)c(Cl)cc4nc3-c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C34H27Cl2N3O4S2/c1-34(2,45(4,42)43)24-16-23-9-6-14-37-31(23)26(17-24)21-7-5-8-22(15-21)33-32(20-10-12-25(13-11-20)44(3,40)41)38-29-18-27(35)28(36)19-30(29)39-33/h5-19H,1-4H3
InChIKeyJBWTVVQSCWHKQY-UHFFFAOYSA-N
XLogP8.17
TPSA106.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.65
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]quinoxaline?
The IUPAC name of 6,7-dichloro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]quinoxaline (CID 68956658) is 6,7-dichloro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]quinoxaline.
What is the SMILES notation for 6,7-dichloro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]quinoxaline?
The canonical SMILES for 6,7-dichloro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]quinoxaline is CC(C)(c1cc(-c2cccc(-c3nc4cc(Cl)c(Cl)cc4nc3-c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O.
What is the InChIKey of 6,7-dichloro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]quinoxaline?
The InChIKey is JBWTVVQSCWHKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27Cl2N3O4S2/c1-34(2,45(4,42)43)24-16-23-9-6-14-37-31(23)26(17-24)21-7-5-8-22(15-21)33-32(20-10-12-25(13-11-20)44(3,40)41)38-29-18-27(35)28(36)19-30(29)39-33/h5-19H,1-4H3.
What are the key properties of 6,7-dichloro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]quinoxaline?
6,7-dichloro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]quinoxaline has a molecular weight of 676.65 g/mol, XLogP of 8.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]quinoxaline is sourced from PubChem (CID 68956658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).