tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;(6,7-dimethylquinazolin-4-yl)sulfanylmethanamine;N-[(6,7-dimethylquinazolin-4-yl)sulfanylmethyl]methanesulfonamide;6,7-dimethyl-4-[(sulfamoylamino)methylsulfanyl]quinazoline;chloride

C46H62ClN13O8S6 — CID 158875835

IUPACtert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;(6,7-dimethylquinazolin-4-yl)sulfanylmethanamine;N-[(6,7-dimethylquinazolin-4-yl)sulfanylmethyl]methanesulfonamide;6,7-dimethyl-4-[(sulfamoylamino)methylsulfanyl]quinazoline;chloride
SMILESCN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncnc(SCN)c2cc1C.Cc1cc2ncnc(SCNS(C)(=O)=O)c2cc1C.Cc1cc2ncnc(SCNS(N)(=O)=O)c2cc1C.[Cl-]
InChIInChI=1S/C12H19N3O4S.C12H15N3O2S2.C11H14N4O2S2.C11H13N3S.ClH/c1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;1-8-4-10-11(5-9(8)2)13-6-14-12(10)18-7-15-19(3,16)17;1-7-3-9-10(4-8(7)2)13-5-14-11(9)18-6-15-19(12,16)17;1-7-3-9-10(4-8(7)2)13-6-14-11(9)15-5-12;/h6-9H,1-5H3;4-6,15H,7H2,1-3H3;3-5,15H,6H2,1-2H3,(H2,12,16,17);3-4,6H,5,12H2,1-2H3;1H
InChIKeyKVSYPFLZUNSBEC-UHFFFAOYSA-N
MW1152.94 g/mol
LogP2.85
Rot. Bonds13

About tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;(6,7-dimethylquinazolin-4-yl)sulfanylmethanamine;N-[(6,7-dimethylquinazolin-4-yl)sulfanylmethyl]methanesulfonamide;6,7-dimethyl-4-[(sulfamoylamino)methylsulfanyl]quinazoline;chloride

tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;(6,7-dimethylquinazolin-4-yl)sulfanylmethanamine;N-[(6,7-dimethylquinazolin-4-yl)sulfanylmethyl]methanesulfonamide;6,7-dimethyl-4-[(sulfamoylamino)methylsulfanyl]quinazoline;chloride (PubChem CID 158875835) has the molecular formula C46H62ClN13O8S6 and a molecular weight of 1152.94 g/mol. Its IUPAC name is tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;(6,7-dimethylquinazolin-4-yl)sulfanylmethanamine;N-[(6,7-dimethylquinazolin-4-yl)sulfanylmethyl]methanesulfonamide;6,7-dimethyl-4-[(sulfamoylamino)methylsulfanyl]quinazoline;chloride.

Molecular Properties

Compound Nametert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;(6,7-dimethylquinazolin-4-yl)sulfanylmethanamine;N-[(6,7-dimethylquinazolin-4-yl)sulfanylmethyl]methanesulfonamide;6,7-dimethyl-4-[(sulfamoylamino)methylsulfanyl]quinazoline;chloride
PubChem CID158875835
Molecular FormulaC46H62ClN13O8S6
Molecular Weight1152.94 g/mol
Exact Mass1151.29
IUPAC Nametert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;(6,7-dimethylquinazolin-4-yl)sulfanylmethanamine;N-[(6,7-dimethylquinazolin-4-yl)sulfanylmethyl]methanesulfonamide;6,7-dimethyl-4-[(sulfamoylamino)methylsulfanyl]quinazoline;chloride
SMILESCN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncnc(SCN)c2cc1C.Cc1cc2ncnc(SCNS(C)(=O)=O)c2cc1C.Cc1cc2ncnc(SCNS(N)(=O)=O)c2cc1C.[Cl-]
InChIInChI=1S/C12H19N3O4S.C12H15N3O2S2.C11H14N4O2S2.C11H13N3S.ClH/c1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;1-8-4-10-11(5-9(8)2)13-6-14-12(10)18-7-15-19(3,16)17;1-7-3-9-10(4-8(7)2)13-5-14-11(9)18-6-15-19(12,16)17;1-7-3-9-10(4-8(7)2)13-6-14-11(9)15-5-12;/h6-9H,1-5H3;4-6,15H,7H2,1-3H3;3-5,15H,6H2,1-2H3,(H2,12,16,17);3-4,6H,5,12H2,1-2H3;1H
InChIKeyKVSYPFLZUNSBEC-UHFFFAOYSA-N
XLogP2.85
TPSA301.31 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001152.94
LogP ≤ 52.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;(6,7-dimethylquinazolin-4-yl)sulfanylmethanamine;N-[(6,7-dimethylquinazolin-4-yl)sulfanylmethyl]methanesulfonamide;6,7-dimethyl-4-[(sulfamoylamino)methylsulfanyl]quinazoline;chloride with MolForge

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Related Compounds

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tert-butyl N-[2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethenylsulfonyl]carbamate
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tert-butyl N-[2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethylsulfonyl]carbamate
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tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-chloro-6,7-dimethylquinazoline;N-[[(6,7-dimethylquinazolin-4-yl)amino]methyl]methanesulfonamide;N'-(6,7-dimethylquinazolin-4-yl)methanediamine;6,7-dimethyl-4-[(sulfamoylamino)methylamino]quinazoline;methanediamine;chloride
CID 157117247
butane-1,4-diamine;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[4-[(6,7-dimethylquinazolin-4-yl)amino]butylsulfamoyl]carbamate;4-chloro-6,7-dimethylquinazoline;N'-(6,7-dimethylquinazolin-4-yl)butane-1,4-diamine;6,7-dimethyl-4-[4-(sulfamoylamino)butylamino]quinazoline;dihydrochloride
CID 157623371
tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;6,7-dimethyl-4-(1-methylsulfonyl-2,3,6,7-tetrahydroazepin-4-yl)quinazoline;6,7-dimethyl-4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)quinazoline;methane;chloride;hydrochloride
CID 157902098
2-(2-aminoethoxy)ethanamine;N-[2-(2-aminoethoxy)ethyl]-6,7-dimethylquinazolin-4-amine;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-chloro-6,7-dimethylquinazoline;N-[2-[2-[(6,7-dimethylquinazolin-4-yl)amino]ethoxy]ethyl]methanesulfonamide;6,7-dimethyl-4-[2-[2-(sulfamoylamino)ethoxy]ethylamino]quinazoline;chloride
CID 158262079
tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[4-[(6,7-dimethylquinazolin-4-yl)amino]butylsulfamoyl]carbamate;N'-(6,7-dimethylquinazolin-4-yl)butane-1,4-diamine;hydrochloride
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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
tert-butyl N-[(E)-2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethenyl]sulfonylcarbamate;2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethanesulfonamide
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tert-butyl N-[5-(6,7-dimethylquinazolin-4-yl)sulfanylpentylsulfamoyl]carbamate
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4-(4-aminobutylsulfanyl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylbutylsulfamoyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;chloride
CID 160772700

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;(6,7-dimethylquinazolin-4-yl)sulfanylmethanamine;N-[(6,7-dimethylquinazolin-4-yl)sulfanylmethyl]methanesulfonamide;6,7-dimethyl-4-[(sulfamoylamino)methylsulfanyl]quinazoline;chloride?
The IUPAC name of tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;(6,7-dimethylquinazolin-4-yl)sulfanylmethanamine;N-[(6,7-dimethylquinazolin-4-yl)sulfanylmethyl]methanesulfonamide;6,7-dimethyl-4-[(sulfamoylamino)methylsulfanyl]quinazoline;chloride (CID 158875835) is tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;(6,7-dimethylquinazolin-4-yl)sulfanylmethanamine;N-[(6,7-dimethylquinazolin-4-yl)sulfanylmethyl]methanesulfonamide;6,7-dimethyl-4-[(sulfamoylamino)methylsulfanyl]quinazoline;chloride.
What is the SMILES notation for tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;(6,7-dimethylquinazolin-4-yl)sulfanylmethanamine;N-[(6,7-dimethylquinazolin-4-yl)sulfanylmethyl]methanesulfonamide;6,7-dimethyl-4-[(sulfamoylamino)methylsulfanyl]quinazoline;chloride?
The canonical SMILES for tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;(6,7-dimethylquinazolin-4-yl)sulfanylmethanamine;N-[(6,7-dimethylquinazolin-4-yl)sulfanylmethyl]methanesulfonamide;6,7-dimethyl-4-[(sulfamoylamino)methylsulfanyl]quinazoline;chloride is CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncnc(SCN)c2cc1C.Cc1cc2ncnc(SCNS(C)(=O)=O)c2cc1C.Cc1cc2ncnc(SCNS(N)(=O)=O)c2cc1C.[Cl-].
What is the InChIKey of tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;(6,7-dimethylquinazolin-4-yl)sulfanylmethanamine;N-[(6,7-dimethylquinazolin-4-yl)sulfanylmethyl]methanesulfonamide;6,7-dimethyl-4-[(sulfamoylamino)methylsulfanyl]quinazoline;chloride?
The InChIKey is KVSYPFLZUNSBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S.C12H15N3O2S2.C11H14N4O2S2.C11H13N3S.ClH/c1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;1-8-4-10-11(5-9(8)2)13-6-14-12(10)18-7-15-19(3,16)17;1-7-3-9-10(4-8(7)2)13-5-14-11(9)18-6-15-19(12,16)17;1-7-3-9-10(4-8(7)2)13-6-14-11(9)15-5-12;/h6-9H,1-5H3;4-6,15H,7H2,1-3H3;3-5,15H,6H2,1-2H3,(H2,12,16,17);3-4,6H,5,12H2,1-2H3;1H.
What are the key properties of tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;(6,7-dimethylquinazolin-4-yl)sulfanylmethanamine;N-[(6,7-dimethylquinazolin-4-yl)sulfanylmethyl]methanesulfonamide;6,7-dimethyl-4-[(sulfamoylamino)methylsulfanyl]quinazoline;chloride?
tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;(6,7-dimethylquinazolin-4-yl)sulfanylmethanamine;N-[(6,7-dimethylquinazolin-4-yl)sulfanylmethyl]methanesulfonamide;6,7-dimethyl-4-[(sulfamoylamino)methylsulfanyl]quinazoline;chloride has a molecular weight of 1152.94 g/mol, XLogP of 2.85, 13 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;(6,7-dimethylquinazolin-4-yl)sulfanylmethanamine;N-[(6,7-dimethylquinazolin-4-yl)sulfanylmethyl]methanesulfonamide;6,7-dimethyl-4-[(sulfamoylamino)methylsulfanyl]quinazoline;chloride is sourced from PubChem (CID 158875835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).