2-amino-3,4-dimethoxybenzoic acid;4-chloro-7,8-dimethoxyquinazoline;7,8-dimethoxy-3H-quinazolin-4-one;7,8-dimethoxy-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;3-[2-(sulfamoylamino)ethyl]azetidine

C49H64ClN13O15S2 — CID 164967098

About 2-amino-3,4-dimethoxybenzoic acid;4-chloro-7,8-dimethoxyquinazoline;7,8-dimethoxy-3H-quinazolin-4-one;7,8-dimethoxy-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;3-[2-(sulfamoylamino)ethyl]azetidine

2-amino-3,4-dimethoxybenzoic acid;4-chloro-7,8-dimethoxyquinazoline;7,8-dimethoxy-3H-quinazolin-4-one;7,8-dimethoxy-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;3-[2-(sulfamoylamino)ethyl]azetidine (PubChem CID 164967098) has the molecular formula C49H64ClN13O15S2 and a molecular weight of 1174.71 g/mol. Its IUPAC name is 2-amino-3,4-dimethoxybenzoic acid;4-chloro-7,8-dimethoxyquinazoline;7,8-dimethoxy-3H-quinazolin-4-one;7,8-dimethoxy-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;3-[2-(sulfamoylamino)ethyl]azetidine.

Molecular Properties

• Compound Name: 2-amino-3,4-dimethoxybenzoic acid;4-chloro-7,8-dimethoxyquinazoline;7,8-dimethoxy-3H-quinazolin-4-one;7,8-dimethoxy-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;3-[2-(sulfamoylamino)ethyl]azetidine
• PubChem CID: 164967098
• Molecular Formula: C49H64ClN13O15S2
• Molecular Weight: 1174.71 g/mol
• Exact Mass: 1173.38
• IUPAC Name: 2-amino-3,4-dimethoxybenzoic acid;4-chloro-7,8-dimethoxyquinazoline;7,8-dimethoxy-3H-quinazolin-4-one;7,8-dimethoxy-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;3-[2-(sulfamoylamino)ethyl]azetidine
• SMILES: COc1ccc(C(=O)O)c(N)c1OC.COc1ccc2c(=O)[nH]cnc2c1OC.COc1ccc2c(Cl)ncnc2c1OC.COc1ccc2c(N3CC(CCNS(N)(=O)=O)C3)ncnc2c1OC.NS(=O)(=O)NCCC1CNC1
• InChI: InChI=1S/C15H21N5O4S.C10H9ClN2O2.C10H10N2O3.C9H11NO4.C5H13N3O2S/c1-23-12-4-3-11-13(14(12)24-2)17-9-18-15(11)20-7-10(8-20)5-6-19-25(16,21)22;1-14-7-4-3-6-8(9(7)15-2)12-5-13-10(6)11;1-14-7-4-3-6-8(9(7)15-2)11-5-12-10(6)13;1-13-6-4-3-5(9(11)12)7(10)8(6)14-2;6-11(9,10)8-2-1-5-3-7-4-5/h3-4,9-10,19H,5-8H2,1-2H3,(H2,16,21,22);3-5H,1-2H3;3-5H,1-2H3,(H,11,12,13);3-4H,10H2,1-2H3,(H,11,12);5,7-8H,1-4H2,(H2,6,9,10)
• InChIKey: CPXXWIQGYVIJCN-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 394.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1174.71
LogP ≤ 5	2.88
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 2-amino-3,4-dimethoxybenzoic acid;4-chloro-7,8-dimethoxyquinazoline;7,8-dimethoxy-3H-quinazolin-4-one;7,8-dimethoxy-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;3-[2-(sulfamoylamino)ethyl]azetidine?

The IUPAC name of 2-amino-3,4-dimethoxybenzoic acid;4-chloro-7,8-dimethoxyquinazoline;7,8-dimethoxy-3H-quinazolin-4-one;7,8-dimethoxy-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;3-[2-(sulfamoylamino)ethyl]azetidine (CID 164967098) is 2-amino-3,4-dimethoxybenzoic acid;4-chloro-7,8-dimethoxyquinazoline;7,8-dimethoxy-3H-quinazolin-4-one;7,8-dimethoxy-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;3-[2-(sulfamoylamino)ethyl]azetidine.

What is the SMILES notation for 2-amino-3,4-dimethoxybenzoic acid;4-chloro-7,8-dimethoxyquinazoline;7,8-dimethoxy-3H-quinazolin-4-one;7,8-dimethoxy-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;3-[2-(sulfamoylamino)ethyl]azetidine?

The canonical SMILES for 2-amino-3,4-dimethoxybenzoic acid;4-chloro-7,8-dimethoxyquinazoline;7,8-dimethoxy-3H-quinazolin-4-one;7,8-dimethoxy-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;3-[2-(sulfamoylamino)ethyl]azetidine is COc1ccc(C(=O)O)c(N)c1OC.COc1ccc2c(=O)[nH]cnc2c1OC.COc1ccc2c(Cl)ncnc2c1OC.COc1ccc2c(N3CC(CCNS(N)(=O)=O)C3)ncnc2c1OC.NS(=O)(=O)NCCC1CNC1.

What is the InChIKey of 2-amino-3,4-dimethoxybenzoic acid;4-chloro-7,8-dimethoxyquinazoline;7,8-dimethoxy-3H-quinazolin-4-one;7,8-dimethoxy-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;3-[2-(sulfamoylamino)ethyl]azetidine?

The InChIKey is CPXXWIQGYVIJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O4S.C10H9ClN2O2.C10H10N2O3.C9H11NO4.C5H13N3O2S/c1-23-12-4-3-11-13(14(12)24-2)17-9-18-15(11)20-7-10(8-20)5-6-19-25(16,21)22;1-14-7-4-3-6-8(9(7)15-2)12-5-13-10(6)11;1-14-7-4-3-6-8(9(7)15-2)11-5-12-10(6)13;1-13-6-4-3-5(9(11)12)7(10)8(6)14-2;6-11(9,10)8-2-1-5-3-7-4-5/h3-4,9-10,19H,5-8H2,1-2H3,(H2,16,21,22);3-5H,1-2H3;3-5H,1-2H3,(H,11,12,13);3-4H,10H2,1-2H3,(H,11,12);5,7-8H,1-4H2,(H2,6,9,10).

What are the key properties of 2-amino-3,4-dimethoxybenzoic acid;4-chloro-7,8-dimethoxyquinazoline;7,8-dimethoxy-3H-quinazolin-4-one;7,8-dimethoxy-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;3-[2-(sulfamoylamino)ethyl]azetidine?

2-amino-3,4-dimethoxybenzoic acid;4-chloro-7,8-dimethoxyquinazoline;7,8-dimethoxy-3H-quinazolin-4-one;7,8-dimethoxy-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;3-[2-(sulfamoylamino)ethyl]azetidine has a molecular weight of 1174.71 g/mol, XLogP of 2.88, 18 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3,4-dimethoxybenzoic acid;4-chloro-7,8-dimethoxyquinazoline;7,8-dimethoxy-3H-quinazolin-4-one;7,8-dimethoxy-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;3-[2-(sulfamoylamino)ethyl]azetidine is sourced from PubChem (CID 164967098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).