tert-butyl N-[4-[(6,7-dimethylquinazolin-4-yl)amino]butylsulfamoyl]carbamate;6,7-dimethyl-4-[4-(sulfamoylamino)butylamino]quinazoline;hydrochloride

C33H51ClN10O6S2 — CID 159915905

About tert-butyl N-[4-[(6,7-dimethylquinazolin-4-yl)amino]butylsulfamoyl]carbamate;6,7-dimethyl-4-[4-(sulfamoylamino)butylamino]quinazoline;hydrochloride

tert-butyl N-[4-[(6,7-dimethylquinazolin-4-yl)amino]butylsulfamoyl]carbamate;6,7-dimethyl-4-[4-(sulfamoylamino)butylamino]quinazoline;hydrochloride (PubChem CID 159915905) has the molecular formula C33H51ClN10O6S2 and a molecular weight of 783.42 g/mol. Its IUPAC name is tert-butyl N-[4-[(6,7-dimethylquinazolin-4-yl)amino]butylsulfamoyl]carbamate;6,7-dimethyl-4-[4-(sulfamoylamino)butylamino]quinazoline;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[4-[(6,7-dimethylquinazolin-4-yl)amino]butylsulfamoyl]carbamate;6,7-dimethyl-4-[4-(sulfamoylamino)butylamino]quinazoline;hydrochloride
• PubChem CID: 159915905
• Molecular Formula: C33H51ClN10O6S2
• Molecular Weight: 783.42 g/mol
• Exact Mass: 782.31
• IUPAC Name: tert-butyl N-[4-[(6,7-dimethylquinazolin-4-yl)amino]butylsulfamoyl]carbamate;6,7-dimethyl-4-[4-(sulfamoylamino)butylamino]quinazoline;hydrochloride
• SMILES: Cc1cc2ncnc(NCCCCNS(=O)(=O)NC(=O)OC(C)(C)C)c2cc1C.Cc1cc2ncnc(NCCCCNS(N)(=O)=O)c2cc1C.Cl
• InChI: InChI=1S/C19H29N5O4S.C14H21N5O2S.ClH/c1-13-10-15-16(11-14(13)2)21-12-22-17(15)20-8-6-7-9-23-29(26,27)24-18(25)28-19(3,4)5;1-10-7-12-13(8-11(10)2)17-9-18-14(12)16-5-3-4-6-19-22(15,20)21;/h10-12,23H,6-9H2,1-5H3,(H,24,25)(H,20,21,22);7-9,19H,3-6H2,1-2H3,(H2,15,20,21)(H,16,17,18);1H
• InChIKey: AXLQUJBNRARRIN-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 232.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.42
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(6,7-dimethylquinazolin-4-yl)amino]butylsulfamoyl]carbamate;6,7-dimethyl-4-[4-(sulfamoylamino)butylamino]quinazoline;hydrochloride?

The IUPAC name of tert-butyl N-[4-[(6,7-dimethylquinazolin-4-yl)amino]butylsulfamoyl]carbamate;6,7-dimethyl-4-[4-(sulfamoylamino)butylamino]quinazoline;hydrochloride (CID 159915905) is tert-butyl N-[4-[(6,7-dimethylquinazolin-4-yl)amino]butylsulfamoyl]carbamate;6,7-dimethyl-4-[4-(sulfamoylamino)butylamino]quinazoline;hydrochloride.

What is the SMILES notation for tert-butyl N-[4-[(6,7-dimethylquinazolin-4-yl)amino]butylsulfamoyl]carbamate;6,7-dimethyl-4-[4-(sulfamoylamino)butylamino]quinazoline;hydrochloride?

The canonical SMILES for tert-butyl N-[4-[(6,7-dimethylquinazolin-4-yl)amino]butylsulfamoyl]carbamate;6,7-dimethyl-4-[4-(sulfamoylamino)butylamino]quinazoline;hydrochloride is Cc1cc2ncnc(NCCCCNS(=O)(=O)NC(=O)OC(C)(C)C)c2cc1C.Cc1cc2ncnc(NCCCCNS(N)(=O)=O)c2cc1C.Cl.

What is the InChIKey of tert-butyl N-[4-[(6,7-dimethylquinazolin-4-yl)amino]butylsulfamoyl]carbamate;6,7-dimethyl-4-[4-(sulfamoylamino)butylamino]quinazoline;hydrochloride?

The InChIKey is AXLQUJBNRARRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O4S.C14H21N5O2S.ClH/c1-13-10-15-16(11-14(13)2)21-12-22-17(15)20-8-6-7-9-23-29(26,27)24-18(25)28-19(3,4)5;1-10-7-12-13(8-11(10)2)17-9-18-14(12)16-5-3-4-6-19-22(15,20)21;/h10-12,23H,6-9H2,1-5H3,(H,24,25)(H,20,21,22);7-9,19H,3-6H2,1-2H3,(H2,15,20,21)(H,16,17,18);1H.

What are the key properties of tert-butyl N-[4-[(6,7-dimethylquinazolin-4-yl)amino]butylsulfamoyl]carbamate;6,7-dimethyl-4-[4-(sulfamoylamino)butylamino]quinazoline;hydrochloride?

tert-butyl N-[4-[(6,7-dimethylquinazolin-4-yl)amino]butylsulfamoyl]carbamate;6,7-dimethyl-4-[4-(sulfamoylamino)butylamino]quinazoline;hydrochloride has a molecular weight of 783.42 g/mol, XLogP of 4.45, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[(6,7-dimethylquinazolin-4-yl)amino]butylsulfamoyl]carbamate;6,7-dimethyl-4-[4-(sulfamoylamino)butylamino]quinazoline;hydrochloride is sourced from PubChem (CID 159915905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).