tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate

C21H28N4O4S2 — CID 159127202

IUPACtert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate
SMILESCc1cc2ncc(C#N)c(SCCCCNS(=O)(=O)NC(=O)OC(C)(C)C)c2cc1C
InChIInChI=1S/C21H28N4O4S2/c1-14-10-17-18(11-15(14)2)23-13-16(12-22)19(17)30-9-7-6-8-24-31(27,28)25-20(26)29-21(3,4)5/h10-11,13,24H,6-9H2,1-5H3,(H,25,26)
InChIKeyHEEOMRCQHGXZNK-UHFFFAOYSA-N
MW464.61 g/mol
LogP3.95
Rot. Bonds8

About tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate

tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate (PubChem CID 159127202) has the molecular formula C21H28N4O4S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate
PubChem CID159127202
Molecular FormulaC21H28N4O4S2
Molecular Weight464.61 g/mol
Exact Mass464.16
IUPAC Nametert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate
SMILESCc1cc2ncc(C#N)c(SCCCCNS(=O)(=O)NC(=O)OC(C)(C)C)c2cc1C
InChIInChI=1S/C21H28N4O4S2/c1-14-10-17-18(11-15(14)2)23-13-16(12-22)19(17)30-9-7-6-8-24-31(27,28)25-20(26)29-21(3,4)5/h10-11,13,24H,6-9H2,1-5H3,(H,25,26)
InChIKeyHEEOMRCQHGXZNK-UHFFFAOYSA-N
XLogP3.95
TPSA121.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate (CID 159127202) is tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate is Cc1cc2ncc(C#N)c(SCCCCNS(=O)(=O)NC(=O)OC(C)(C)C)c2cc1C.
What is the InChIKey of tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate?
The InChIKey is HEEOMRCQHGXZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S2/c1-14-10-17-18(11-15(14)2)23-13-16(12-22)19(17)30-9-7-6-8-24-31(27,28)25-20(26)29-21(3,4)5/h10-11,13,24H,6-9H2,1-5H3,(H,25,26).
What are the key properties of tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate?
tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate has a molecular weight of 464.61 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate is sourced from PubChem (CID 159127202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).