6-amino-1,3-benzodioxole-5-carboxylic acid;8-chloro-[1,3]dioxolo[4,5-g]quinazoline;7H-[1,3]dioxolo[4,5-g]quinazolin-8-one;methane;3-[2-(sulfamoylamino)ethyl]azetidine;8-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-[1,3]dioxolo[4,5-g]quinazoline

C47H56ClN13O15S2 — CID 164989780

About 6-amino-1,3-benzodioxole-5-carboxylic acid;8-chloro-[1,3]dioxolo[4,5-g]quinazoline;7H-[1,3]dioxolo[4,5-g]quinazolin-8-one;methane;3-[2-(sulfamoylamino)ethyl]azetidine;8-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-[1,3]dioxolo[4,5-g]quinazoline

6-amino-1,3-benzodioxole-5-carboxylic acid;8-chloro-[1,3]dioxolo[4,5-g]quinazoline;7H-[1,3]dioxolo[4,5-g]quinazolin-8-one;methane;3-[2-(sulfamoylamino)ethyl]azetidine;8-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-[1,3]dioxolo[4,5-g]quinazoline (PubChem CID 164989780) has the molecular formula C47H56ClN13O15S2 and a molecular weight of 1142.63 g/mol. Its IUPAC name is 6-amino-1,3-benzodioxole-5-carboxylic acid;8-chloro-[1,3]dioxolo[4,5-g]quinazoline;7H-[1,3]dioxolo[4,5-g]quinazolin-8-one;methane;3-[2-(sulfamoylamino)ethyl]azetidine;8-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-[1,3]dioxolo[4,5-g]quinazoline.

Molecular Properties

• Compound Name: 6-amino-1,3-benzodioxole-5-carboxylic acid;8-chloro-[1,3]dioxolo[4,5-g]quinazoline;7H-[1,3]dioxolo[4,5-g]quinazolin-8-one;methane;3-[2-(sulfamoylamino)ethyl]azetidine;8-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-[1,3]dioxolo[4,5-g]quinazoline
• PubChem CID: 164989780
• Molecular Formula: C47H56ClN13O15S2
• Molecular Weight: 1142.63 g/mol
• Exact Mass: 1141.31
• IUPAC Name: 6-amino-1,3-benzodioxole-5-carboxylic acid;8-chloro-[1,3]dioxolo[4,5-g]quinazoline;7H-[1,3]dioxolo[4,5-g]quinazolin-8-one;methane;3-[2-(sulfamoylamino)ethyl]azetidine;8-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-[1,3]dioxolo[4,5-g]quinazoline
• SMILES: C.C.Clc1ncnc2cc3c(cc12)OCO3.NS(=O)(=O)NCCC1CN(c2ncnc3cc4c(cc23)OCO4)C1.NS(=O)(=O)NCCC1CNC1.Nc1cc2c(cc1C(=O)O)OCO2.O=c1[nH]cnc2cc3c(cc12)OCO3
• InChI: InChI=1S/C14H17N5O4S.C9H5ClN2O2.C9H6N2O3.C8H7NO4.C5H13N3O2S.2CH4/c15-24(20,21)18-2-1-9-5-19(6-9)14-10-3-12-13(23-8-22-12)4-11(10)16-7-17-14;10-9-5-1-7-8(14-4-13-7)2-6(5)11-3-12-9;12-9-5-1-7-8(14-4-13-7)2-6(5)10-3-11-9;9-5-2-7-6(12-3-13-7)1-4(5)8(10)11;6-11(9,10)8-2-1-5-3-7-4-5;;/h3-4,7,9,18H,1-2,5-6,8H2,(H2,15,20,21);1-3H,4H2;1-3H,4H2,(H,10,11,12);1-2H,3,9H2,(H,10,11);5,7-8H,1-4H2,(H2,6,9,10);2*1H4
• InChIKey: GRMLQRXSYILKIG-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 394.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1142.63
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-1,3-benzodioxole-5-carboxylic acid;8-chloro-[1,3]dioxolo[4,5-g]quinazoline;7H-[1,3]dioxolo[4,5-g]quinazolin-8-one;methane;3-[2-(sulfamoylamino)ethyl]azetidine;8-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-[1,3]dioxolo[4,5-g]quinazoline?

The IUPAC name of 6-amino-1,3-benzodioxole-5-carboxylic acid;8-chloro-[1,3]dioxolo[4,5-g]quinazoline;7H-[1,3]dioxolo[4,5-g]quinazolin-8-one;methane;3-[2-(sulfamoylamino)ethyl]azetidine;8-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-[1,3]dioxolo[4,5-g]quinazoline (CID 164989780) is 6-amino-1,3-benzodioxole-5-carboxylic acid;8-chloro-[1,3]dioxolo[4,5-g]quinazoline;7H-[1,3]dioxolo[4,5-g]quinazolin-8-one;methane;3-[2-(sulfamoylamino)ethyl]azetidine;8-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-[1,3]dioxolo[4,5-g]quinazoline.

What is the SMILES notation for 6-amino-1,3-benzodioxole-5-carboxylic acid;8-chloro-[1,3]dioxolo[4,5-g]quinazoline;7H-[1,3]dioxolo[4,5-g]quinazolin-8-one;methane;3-[2-(sulfamoylamino)ethyl]azetidine;8-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-[1,3]dioxolo[4,5-g]quinazoline?

The canonical SMILES for 6-amino-1,3-benzodioxole-5-carboxylic acid;8-chloro-[1,3]dioxolo[4,5-g]quinazoline;7H-[1,3]dioxolo[4,5-g]quinazolin-8-one;methane;3-[2-(sulfamoylamino)ethyl]azetidine;8-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-[1,3]dioxolo[4,5-g]quinazoline is C.C.Clc1ncnc2cc3c(cc12)OCO3.NS(=O)(=O)NCCC1CN(c2ncnc3cc4c(cc23)OCO4)C1.NS(=O)(=O)NCCC1CNC1.Nc1cc2c(cc1C(=O)O)OCO2.O=c1[nH]cnc2cc3c(cc12)OCO3.

What is the InChIKey of 6-amino-1,3-benzodioxole-5-carboxylic acid;8-chloro-[1,3]dioxolo[4,5-g]quinazoline;7H-[1,3]dioxolo[4,5-g]quinazolin-8-one;methane;3-[2-(sulfamoylamino)ethyl]azetidine;8-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-[1,3]dioxolo[4,5-g]quinazoline?

The InChIKey is GRMLQRXSYILKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O4S.C9H5ClN2O2.C9H6N2O3.C8H7NO4.C5H13N3O2S.2CH4/c15-24(20,21)18-2-1-9-5-19(6-9)14-10-3-12-13(23-8-22-12)4-11(10)16-7-17-14;10-9-5-1-7-8(14-4-13-7)2-6(5)11-3-12-9;12-9-5-1-7-8(14-4-13-7)2-6(5)10-3-11-9;9-5-2-7-6(12-3-13-7)1-4(5)8(10)11;6-11(9,10)8-2-1-5-3-7-4-5;;/h3-4,7,9,18H,1-2,5-6,8H2,(H2,15,20,21);1-3H,4H2;1-3H,4H2,(H,10,11,12);1-2H,3,9H2,(H,10,11);5,7-8H,1-4H2,(H2,6,9,10);2*1H4.

What are the key properties of 6-amino-1,3-benzodioxole-5-carboxylic acid;8-chloro-[1,3]dioxolo[4,5-g]quinazoline;7H-[1,3]dioxolo[4,5-g]quinazolin-8-one;methane;3-[2-(sulfamoylamino)ethyl]azetidine;8-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-[1,3]dioxolo[4,5-g]quinazoline?

6-amino-1,3-benzodioxole-5-carboxylic acid;8-chloro-[1,3]dioxolo[4,5-g]quinazoline;7H-[1,3]dioxolo[4,5-g]quinazolin-8-one;methane;3-[2-(sulfamoylamino)ethyl]azetidine;8-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-[1,3]dioxolo[4,5-g]quinazoline has a molecular weight of 1142.63 g/mol, XLogP of 3.00, 10 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1,3-benzodioxole-5-carboxylic acid;8-chloro-[1,3]dioxolo[4,5-g]quinazoline;7H-[1,3]dioxolo[4,5-g]quinazolin-8-one;methane;3-[2-(sulfamoylamino)ethyl]azetidine;8-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-[1,3]dioxolo[4,5-g]quinazoline is sourced from PubChem (CID 164989780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).