4-(4-bromophenyl)sulfonylsulfanyl-6,7-dimethoxyquinoline-3-carbonitrile

C18H13BrN2O4S2 — CID 141004579

IUPAC4-(4-bromophenyl)sulfonylsulfanyl-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(SS(=O)(=O)c3ccc(Br)cc3)c2cc1OC
InChIInChI=1S/C18H13BrN2O4S2/c1-24-16-7-14-15(8-17(16)25-2)21-10-11(9-20)18(14)26-27(22,23)13-5-3-12(19)4-6-13/h3-8,10H,1-2H3
InChIKeyHKDOARQCTUNPKE-UHFFFAOYSA-N
MW465.35 g/mol
LogP4.37
Rot. Bonds5

About 4-(4-bromophenyl)sulfonylsulfanyl-6,7-dimethoxyquinoline-3-carbonitrile

4-(4-bromophenyl)sulfonylsulfanyl-6,7-dimethoxyquinoline-3-carbonitrile (PubChem CID 141004579) has the molecular formula C18H13BrN2O4S2 and a molecular weight of 465.35 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfonylsulfanyl-6,7-dimethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfonylsulfanyl-6,7-dimethoxyquinoline-3-carbonitrile
PubChem CID141004579
Molecular FormulaC18H13BrN2O4S2
Molecular Weight465.35 g/mol
Exact Mass463.95
IUPAC Name4-(4-bromophenyl)sulfonylsulfanyl-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(SS(=O)(=O)c3ccc(Br)cc3)c2cc1OC
InChIInChI=1S/C18H13BrN2O4S2/c1-24-16-7-14-15(8-17(16)25-2)21-10-11(9-20)18(14)26-27(22,23)13-5-3-12(19)4-6-13/h3-8,10H,1-2H3
InChIKeyHKDOARQCTUNPKE-UHFFFAOYSA-N
XLogP4.37
TPSA89.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfonylsulfanyl-6,7-dimethoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(4-bromophenyl)sulfonylsulfanyl-6,7-dimethoxyquinoline-3-carbonitrile (CID 141004579) is 4-(4-bromophenyl)sulfonylsulfanyl-6,7-dimethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(4-bromophenyl)sulfonylsulfanyl-6,7-dimethoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(4-bromophenyl)sulfonylsulfanyl-6,7-dimethoxyquinoline-3-carbonitrile is COc1cc2ncc(C#N)c(SS(=O)(=O)c3ccc(Br)cc3)c2cc1OC.
What is the InChIKey of 4-(4-bromophenyl)sulfonylsulfanyl-6,7-dimethoxyquinoline-3-carbonitrile?
The InChIKey is HKDOARQCTUNPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O4S2/c1-24-16-7-14-15(8-17(16)25-2)21-10-11(9-20)18(14)26-27(22,23)13-5-3-12(19)4-6-13/h3-8,10H,1-2H3.
What are the key properties of 4-(4-bromophenyl)sulfonylsulfanyl-6,7-dimethoxyquinoline-3-carbonitrile?
4-(4-bromophenyl)sulfonylsulfanyl-6,7-dimethoxyquinoline-3-carbonitrile has a molecular weight of 465.35 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfonylsulfanyl-6,7-dimethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 141004579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).