3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)butylsulfanyl]quinoline

C16H20N4O2S2 — CID 159127201

IUPAC3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)butylsulfanyl]quinoline
SMILESCc1cc2ncc(C#N)c(SCCCCNS(N)(=O)=O)c2cc1C
InChIInChI=1S/C16H20N4O2S2/c1-11-7-14-15(8-12(11)2)19-10-13(9-17)16(14)23-6-4-3-5-20-24(18,21)22/h7-8,10,20H,3-6H2,1-2H3,(H2,18,21,22)
InChIKeyCFRRYSLLLQWRIJ-UHFFFAOYSA-N
MW364.50 g/mol
LogP2.39
Rot. Bonds7

About 3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)butylsulfanyl]quinoline

3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)butylsulfanyl]quinoline (PubChem CID 159127201) has the molecular formula C16H20N4O2S2 and a molecular weight of 364.50 g/mol. Its IUPAC name is 3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)butylsulfanyl]quinoline.

Molecular Properties

Compound Name3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)butylsulfanyl]quinoline
PubChem CID159127201
Molecular FormulaC16H20N4O2S2
Molecular Weight364.50 g/mol
Exact Mass364.10
IUPAC Name3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)butylsulfanyl]quinoline
SMILESCc1cc2ncc(C#N)c(SCCCCNS(N)(=O)=O)c2cc1C
InChIInChI=1S/C16H20N4O2S2/c1-11-7-14-15(8-12(11)2)19-10-13(9-17)16(14)23-6-4-3-5-20-24(18,21)22/h7-8,10,20H,3-6H2,1-2H3,(H2,18,21,22)
InChIKeyCFRRYSLLLQWRIJ-UHFFFAOYSA-N
XLogP2.39
TPSA108.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)butylsulfanyl]quinoline?
The IUPAC name of 3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)butylsulfanyl]quinoline (CID 159127201) is 3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)butylsulfanyl]quinoline.
What is the SMILES notation for 3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)butylsulfanyl]quinoline?
The canonical SMILES for 3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)butylsulfanyl]quinoline is Cc1cc2ncc(C#N)c(SCCCCNS(N)(=O)=O)c2cc1C.
What is the InChIKey of 3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)butylsulfanyl]quinoline?
The InChIKey is CFRRYSLLLQWRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S2/c1-11-7-14-15(8-12(11)2)19-10-13(9-17)16(14)23-6-4-3-5-20-24(18,21)22/h7-8,10,20H,3-6H2,1-2H3,(H2,18,21,22).
What are the key properties of 3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)butylsulfanyl]quinoline?
3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)butylsulfanyl]quinoline has a molecular weight of 364.50 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)butylsulfanyl]quinoline is sourced from PubChem (CID 159127201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).