tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)butylsulfanyl]quinoline

C37H48N8O6S4 — CID 159127200

IUPACtert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)butylsulfanyl]quinoline
SMILESCc1cc2ncc(C#N)c(SCCCCNS(=O)(=O)NC(=O)OC(C)(C)C)c2cc1C.Cc1cc2ncc(C#N)c(SCCCCNS(N)(=O)=O)c2cc1C
InChIInChI=1S/C21H28N4O4S2.C16H20N4O2S2/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;1-11-7-14-15(8-12(11)2)19-10-13(9-17)16(14)23-6-4-3-5-20-24(18,21)22/h10-11,13,24H,6-9H2,1-5H3,(H,25,26);7-8,10,20H,3-6H2,1-2H3,(H2,18,21,22)
InChIKeyKGKUQNCPYRQOOD-UHFFFAOYSA-N
MW829.11 g/mol
LogP6.34
Rot. Bonds15

About tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)butylsulfanyl]quinoline

tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)butylsulfanyl]quinoline (PubChem CID 159127200) has the molecular formula C37H48N8O6S4 and a molecular weight of 829.11 g/mol. Its IUPAC name is tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)butylsulfanyl]quinoline.

Molecular Properties

Compound Nametert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)butylsulfanyl]quinoline
PubChem CID159127200
Molecular FormulaC37H48N8O6S4
Molecular Weight829.11 g/mol
Exact Mass828.26
IUPAC Nametert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)butylsulfanyl]quinoline
SMILESCc1cc2ncc(C#N)c(SCCCCNS(=O)(=O)NC(=O)OC(C)(C)C)c2cc1C.Cc1cc2ncc(C#N)c(SCCCCNS(N)(=O)=O)c2cc1C
InChIInChI=1S/C21H28N4O4S2.C16H20N4O2S2/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;1-11-7-14-15(8-12(11)2)19-10-13(9-17)16(14)23-6-4-3-5-20-24(18,21)22/h10-11,13,24H,6-9H2,1-5H3,(H,25,26);7-8,10,20H,3-6H2,1-2H3,(H2,18,21,22)
InChIKeyKGKUQNCPYRQOOD-UHFFFAOYSA-N
XLogP6.34
TPSA230.05 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.11
LogP ≤ 56.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)butylsulfanyl]quinoline with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 4-[4-[6-[5-methyl-7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]piperidine-1-carboxylate
CID 169178035
tert-butyl N-chlorosulfonylcarbamate;[(2S)-4-(1-cyanoisoquinolin-6-yl)-2-methylbutyl] methanesulfonate;[(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate
CID 157141307
4-(3-aminopropylamino)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[3-[(3-cyano-6,7-dimethylquinolin-4-yl)amino]propyl]methanesulfonamide;chloride
CID 157276254
tert-butyl N-[5-[(3-cyano-6,7-dimethylquinolin-4-yl)amino]pentylsulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[5-(sulfamoylamino)pentylamino]quinoline
CID 157604734
tert-butyl N-[5-[(3-cyano-6,7-dimethylquinolin-4-yl)amino]pentylsulfamoyl]carbamate
CID 157604736
4-[6-(aminomethyl)-3-pyridinyl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[[5-(3-cyano-6,7-dimethylquinolin-4-yl)-2-pyridinyl]methylsulfamoyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;methane;hydrochloride
CID 157658684
tert-butyl N-[[5-(3-cyano-6,7-dimethylquinolin-4-yl)-2-pyridinyl]methylsulfamoyl]carbamate
CID 157658686
tert-butyl N-chlorosulfonylcarbamate;[(2S)-4-(1-cyanoisoquinolin-6-yl)-2-methylbutyl] methanesulfonate;[(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate;methane
CID 157722549
4-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]propyl]methanesulfonamide;chloride
CID 158763978
3-Cyano-6,7-dimethyl-4-[4-(sulfamoylamino)butylsulfanyl]quinoline
CID 159127201
tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate
CID 159127202
4-(5-aminopentylsulfanyl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[5-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylpentyl]methanesulfonamide;chloride
CID 159565070

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)butylsulfanyl]quinoline?
The IUPAC name of tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)butylsulfanyl]quinoline (CID 159127200) is tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)butylsulfanyl]quinoline.
What is the SMILES notation for tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)butylsulfanyl]quinoline?
The canonical SMILES for tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)butylsulfanyl]quinoline is Cc1cc2ncc(C#N)c(SCCCCNS(=O)(=O)NC(=O)OC(C)(C)C)c2cc1C.Cc1cc2ncc(C#N)c(SCCCCNS(N)(=O)=O)c2cc1C.
What is the InChIKey of tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)butylsulfanyl]quinoline?
The InChIKey is KGKUQNCPYRQOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S2.C16H20N4O2S2/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;1-11-7-14-15(8-12(11)2)19-10-13(9-17)16(14)23-6-4-3-5-20-24(18,21)22/h10-11,13,24H,6-9H2,1-5H3,(H,25,26);7-8,10,20H,3-6H2,1-2H3,(H2,18,21,22).
What are the key properties of tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)butylsulfanyl]quinoline?
tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)butylsulfanyl]quinoline has a molecular weight of 829.11 g/mol, XLogP of 6.34, 15 rotatable bonds, 4 hydrogen bond donors, and 12 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;3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)butylsulfanyl]quinoline is sourced from PubChem (CID 159127200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).