6,7-dichloro-2-[(4-methylsulfonylphenyl)methylsulfonyl]-3-propan-2-ylquinoxaline

C19H18Cl2N2O4S2 — CID 22341135

IUPAC6,7-dichloro-2-[(4-methylsulfonylphenyl)methylsulfonyl]-3-propan-2-ylquinoxaline
SMILESCC(C)c1nc2cc(Cl)c(Cl)cc2nc1S(=O)(=O)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H18Cl2N2O4S2/c1-11(2)18-19(23-17-9-15(21)14(20)8-16(17)22-18)29(26,27)10-12-4-6-13(7-5-12)28(3,24)25/h4-9,11H,10H2,1-3H3
InChIKeyJQDWYVIABCGIHR-UHFFFAOYSA-N
MW473.40 g/mol
LogP4.44
Rot. Bonds5

About 6,7-dichloro-2-[(4-methylsulfonylphenyl)methylsulfonyl]-3-propan-2-ylquinoxaline

6,7-dichloro-2-[(4-methylsulfonylphenyl)methylsulfonyl]-3-propan-2-ylquinoxaline (PubChem CID 22341135) has the molecular formula C19H18Cl2N2O4S2 and a molecular weight of 473.40 g/mol. Its IUPAC name is 6,7-dichloro-2-[(4-methylsulfonylphenyl)methylsulfonyl]-3-propan-2-ylquinoxaline.

Molecular Properties

Compound Name6,7-dichloro-2-[(4-methylsulfonylphenyl)methylsulfonyl]-3-propan-2-ylquinoxaline
PubChem CID22341135
Molecular FormulaC19H18Cl2N2O4S2
Molecular Weight473.40 g/mol
Exact Mass472.01
IUPAC Name6,7-dichloro-2-[(4-methylsulfonylphenyl)methylsulfonyl]-3-propan-2-ylquinoxaline
SMILESCC(C)c1nc2cc(Cl)c(Cl)cc2nc1S(=O)(=O)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H18Cl2N2O4S2/c1-11(2)18-19(23-17-9-15(21)14(20)8-16(17)22-18)29(26,27)10-12-4-6-13(7-5-12)28(3,24)25/h4-9,11H,10H2,1-3H3
InChIKeyJQDWYVIABCGIHR-UHFFFAOYSA-N
XLogP4.44
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6,7-Dichloro-2-(isopropylthio)-3-(methylsulfonyl)quinoxaline
CID 22341065
6,7-Dichloro-2-(methylsulfonyl)-3-propylquinoxaline
CID 22341131
6,7-Dichloro-2-isopropyl-3-(methylsulfonyl)quinoxaline
CID 22341206
2-(4-Chlorophenyl)-3-(4-methylsulfonylphenyl)quinoxaline
CID 145983634
6-Chloro-3-(4-chlorophenyl)-2-(4-methylsulfinylphenyl)quinoxaline
CID 145984815
6-Chloro-3-(4-chlorophenyl)-2-(4-methylsulfonylphenyl)quinoxaline
CID 145985794
Methyl 3-(4-((6,7-dichloro-3-isopropylquinoxalin-2-ylsulfonyl)methyl)phenylsulfonamido)propanoate
CID 20821269
6,7-Dichloro-2-isopropyl-3-(methylsulfinyl)quinoxaline
CID 22341205
2-(4-(Cyclopropylmethylsulfonyl)benzylsulfonyl)-6,7-dichloro-3-isopropylquinoxaline
CID 44442072
7,8-dichloro-3,4-dihydro-2H-thiopyrano[3,2-b]quinoxaline 1,1-dioxide
CID 22341151
2-(4-Methylphenyl)sulfonyl-2-[3-(2-methylpropylsulfanyl)quinoxalin-2-yl]acetonitrile
CID 42894575
6-Chloro-2-[(4-fluorophenyl)methylsulfonyl]quinoxaline
CID 178321745

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-2-[(4-methylsulfonylphenyl)methylsulfonyl]-3-propan-2-ylquinoxaline?
The IUPAC name of 6,7-dichloro-2-[(4-methylsulfonylphenyl)methylsulfonyl]-3-propan-2-ylquinoxaline (CID 22341135) is 6,7-dichloro-2-[(4-methylsulfonylphenyl)methylsulfonyl]-3-propan-2-ylquinoxaline.
What is the SMILES notation for 6,7-dichloro-2-[(4-methylsulfonylphenyl)methylsulfonyl]-3-propan-2-ylquinoxaline?
The canonical SMILES for 6,7-dichloro-2-[(4-methylsulfonylphenyl)methylsulfonyl]-3-propan-2-ylquinoxaline is CC(C)c1nc2cc(Cl)c(Cl)cc2nc1S(=O)(=O)Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 6,7-dichloro-2-[(4-methylsulfonylphenyl)methylsulfonyl]-3-propan-2-ylquinoxaline?
The InChIKey is JQDWYVIABCGIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O4S2/c1-11(2)18-19(23-17-9-15(21)14(20)8-16(17)22-18)29(26,27)10-12-4-6-13(7-5-12)28(3,24)25/h4-9,11H,10H2,1-3H3.
What are the key properties of 6,7-dichloro-2-[(4-methylsulfonylphenyl)methylsulfonyl]-3-propan-2-ylquinoxaline?
6,7-dichloro-2-[(4-methylsulfonylphenyl)methylsulfonyl]-3-propan-2-ylquinoxaline has a molecular weight of 473.40 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-2-[(4-methylsulfonylphenyl)methylsulfonyl]-3-propan-2-ylquinoxaline is sourced from PubChem (CID 22341135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).