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

C57H80Cl2N20O8S3 — CID 157117247

IUPACtert-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
SMILESCN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncnc(Cl)c2cc1C.Cc1cc2ncnc(NCN)c2cc1C.Cc1cc2ncnc(NCNS(C)(=O)=O)c2cc1C.Cc1cc2ncnc(NCNS(N)(=O)=O)c2cc1C.NCN.[Cl-]
InChIInChI=1S/C12H16N4O2S.C12H19N3O4S.C11H15N5O2S.C11H14N4.C10H9ClN2.CH6N2.ClH/c1-8-4-10-11(5-9(8)2)13-6-14-12(10)15-7-16-19(3,17)18;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;1-7-3-9-10(4-8(7)2)13-5-14-11(9)15-6-16-19(12,17)18;1-7-3-9-10(4-8(7)2)14-6-15-11(9)13-5-12;1-6-3-8-9(4-7(6)2)12-5-13-10(8)11;2-1-3;/h4-6,16H,7H2,1-3H3,(H,13,14,15);6-9H,1-5H3;3-5,16H,6H2,1-2H3,(H2,12,17,18)(H,13,14,15);3-4,6H,5,12H2,1-2H3,(H,13,14,15);3-5H,1-2H3;1-3H2;1H
InChIKeySEOMQVUNUYCXEW-UHFFFAOYSA-N
MW1340.51 g/mol
LogP2.57
Rot. Bonds13

About 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

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 (PubChem CID 157117247) has the molecular formula C57H80Cl2N20O8S3 and a molecular weight of 1340.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID157117247
Molecular FormulaC57H80Cl2N20O8S3
Molecular Weight1340.51 g/mol
Exact Mass1338.50
IUPAC Nametert-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
SMILESCN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncnc(Cl)c2cc1C.Cc1cc2ncnc(NCN)c2cc1C.Cc1cc2ncnc(NCNS(C)(=O)=O)c2cc1C.Cc1cc2ncnc(NCNS(N)(=O)=O)c2cc1C.NCN.[Cl-]
InChIInChI=1S/C12H16N4O2S.C12H19N3O4S.C11H15N5O2S.C11H14N4.C10H9ClN2.CH6N2.ClH/c1-8-4-10-11(5-9(8)2)13-6-14-12(10)15-7-16-19(3,17)18;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;1-7-3-9-10(4-8(7)2)13-5-14-11(9)15-6-16-19(12,17)18;1-7-3-9-10(4-8(7)2)14-6-15-11(9)13-5-12;1-6-3-8-9(4-7(6)2)12-5-13-10(8)11;2-1-3;/h4-6,16H,7H2,1-3H3,(H,13,14,15);6-9H,1-5H3;3-5,16H,6H2,1-2H3,(H2,12,17,18)(H,13,14,15);3-4,6H,5,12H2,1-2H3,(H,13,14,15);3-5H,1-2H3;1-3H2;1H
InChIKeySEOMQVUNUYCXEW-UHFFFAOYSA-N
XLogP2.57
TPSA415.22 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds13
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001340.51
LogP ≤ 52.57
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

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;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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethylquinazoline;6,6-difluoro-1,4-diazepane;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;dihydrochloride
CID 157186768
tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[[4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(1,4-diazepan-1-yl)-6,7-dimethyl-2-(trifluoromethyl)quinazoline;hydrochloride
CID 157855846
tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[[4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethyl-2-(trifluoromethyl)quinazoline;1,4-diazepane;4-(1,4-diazepan-1-yl)-6,7-dimethyl-2-(trifluoromethyl)quinazoline;4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepane-1-sulfonamide;dihydrochloride
CID 160060349
Sodium;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate;6-(6-methyl-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid;sulfinatomethane;tris(sulfur dioxide)
CID 161186440
tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclohexylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;cyclohexyl thiohypochlorite;N-(piperidin-3-ylmethyl)cyclohexanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]cyclohexanesulfonamide;dihydrate;hydrochloride
CID 163414173
tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclopropylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;cyclopropanesulfonyl chloride;N-(piperidin-3-ylmethyl)cyclopropanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]cyclopropanesulfonamide
CID 163508795
benzenesulfonyl chloride;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(benzenesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;dichloromethane;N,N-diethylethanamine;N-(piperidin-3-ylmethyl)benzenesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide
CID 163719769
tert-butyl N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate;4-chlorobenzenesulfonyl chloride;4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide;[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methanamine;hydrochloride
CID 163919675
tert-butyl N-[1-[6-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-8-fluoroquinolin-4-yl]ethyl]carbamate
CID 164570304
N-[2-(azetidin-3-yl)ethyl]-1,1,1-trifluoromethanesulfonamide;tert-butyl 3-(2-aminoethyl)azetidine-1-carboxylate;tert-butyl 3-[2-(trifluoromethylsulfonylamino)ethyl]azetidine-1-carboxylate;4-chloro-6,7-dimethylquinazoline;N-[2-[1-(6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide;methane
CID 165097146
(E)-tert-butyl 2-(5-(5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl)pyridin-3-yl)vinylsulfonylcarbamate
CID 67055914
Tert-butyl 4-[5-[[7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 68151664

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncnc(Cl)c2cc1C.Cc1cc2ncnc(NCN)c2cc1C.Cc1cc2ncnc(NCNS(C)(=O)=O)c2cc1C.Cc1cc2ncnc(NCNS(N)(=O)=O)c2cc1C.NCN.[Cl-].
What is the InChIKey of 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?
The InChIKey is SEOMQVUNUYCXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S.C12H19N3O4S.C11H15N5O2S.C11H14N4.C10H9ClN2.CH6N2.ClH/c1-8-4-10-11(5-9(8)2)13-6-14-12(10)15-7-16-19(3,17)18;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;1-7-3-9-10(4-8(7)2)13-5-14-11(9)15-6-16-19(12,17)18;1-7-3-9-10(4-8(7)2)14-6-15-11(9)13-5-12;1-6-3-8-9(4-7(6)2)12-5-13-10(8)11;2-1-3;/h4-6,16H,7H2,1-3H3,(H,13,14,15);6-9H,1-5H3;3-5,16H,6H2,1-2H3,(H2,12,17,18)(H,13,14,15);3-4,6H,5,12H2,1-2H3,(H,13,14,15);3-5H,1-2H3;1-3H2;1H.
What are the key properties of 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?
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 has a molecular weight of 1340.51 g/mol, XLogP of 2.57, 13 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157117247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).