2-amino-3-methoxy-5-methylbenzoic acid;4-chloro-8-methoxy-6-methylquinazoline;8-methoxy-6-methyl-3H-quinazolin-4-one;8-methoxy-6-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;3-[2-(sulfamoylamino)ethyl]azetidine

C49H64ClN13O11S2 — CID 165016789

IUPAC2-amino-3-methoxy-5-methylbenzoic acid;4-chloro-8-methoxy-6-methylquinazoline;8-methoxy-6-methyl-3H-quinazolin-4-one;8-methoxy-6-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;3-[2-(sulfamoylamino)ethyl]azetidine
SMILESCOc1cc(C)cc(C(=O)O)c1N.COc1cc(C)cc2c(=O)[nH]cnc12.COc1cc(C)cc2c(Cl)ncnc12.COc1cc(C)cc2c(N3CC(CCNS(N)(=O)=O)C3)ncnc12.NS(=O)(=O)NCCC1CNC1
InChIInChI=1S/C15H21N5O3S.C10H9ClN2O.C10H10N2O2.C9H11NO3.C5H13N3O2S/c1-10-5-12-14(13(6-10)23-2)17-9-18-15(12)20-7-11(8-20)3-4-19-24(16,21)22;1-6-3-7-9(8(4-6)14-2)12-5-13-10(7)11;1-6-3-7-9(8(4-6)14-2)11-5-12-10(7)13;1-5-3-6(9(11)12)8(10)7(4-5)13-2;6-11(9,10)8-2-1-5-3-7-4-5/h5-6,9,11,19H,3-4,7-8H2,1-2H3,(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)
InChIKeyKNVZOKZZTPOIQD-UHFFFAOYSA-N
MW1110.72 g/mol
LogP4.08
Rot. Bonds14

About 2-amino-3-methoxy-5-methylbenzoic acid;4-chloro-8-methoxy-6-methylquinazoline;8-methoxy-6-methyl-3H-quinazolin-4-one;8-methoxy-6-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;3-[2-(sulfamoylamino)ethyl]azetidine

2-amino-3-methoxy-5-methylbenzoic acid;4-chloro-8-methoxy-6-methylquinazoline;8-methoxy-6-methyl-3H-quinazolin-4-one;8-methoxy-6-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;3-[2-(sulfamoylamino)ethyl]azetidine (PubChem CID 165016789) has the molecular formula C49H64ClN13O11S2 and a molecular weight of 1110.72 g/mol. Its IUPAC name is 2-amino-3-methoxy-5-methylbenzoic acid;4-chloro-8-methoxy-6-methylquinazoline;8-methoxy-6-methyl-3H-quinazolin-4-one;8-methoxy-6-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;3-[2-(sulfamoylamino)ethyl]azetidine.

Molecular Properties

Compound Name2-amino-3-methoxy-5-methylbenzoic acid;4-chloro-8-methoxy-6-methylquinazoline;8-methoxy-6-methyl-3H-quinazolin-4-one;8-methoxy-6-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;3-[2-(sulfamoylamino)ethyl]azetidine
PubChem CID165016789
Molecular FormulaC49H64ClN13O11S2
Molecular Weight1110.72 g/mol
Exact Mass1109.40
IUPAC Name2-amino-3-methoxy-5-methylbenzoic acid;4-chloro-8-methoxy-6-methylquinazoline;8-methoxy-6-methyl-3H-quinazolin-4-one;8-methoxy-6-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;3-[2-(sulfamoylamino)ethyl]azetidine
SMILESCOc1cc(C)cc(C(=O)O)c1N.COc1cc(C)cc2c(=O)[nH]cnc12.COc1cc(C)cc2c(Cl)ncnc12.COc1cc(C)cc2c(N3CC(CCNS(N)(=O)=O)C3)ncnc12.NS(=O)(=O)NCCC1CNC1
InChIInChI=1S/C15H21N5O3S.C10H9ClN2O.C10H10N2O2.C9H11NO3.C5H13N3O2S/c1-10-5-12-14(13(6-10)23-2)17-9-18-15(12)20-7-11(8-20)3-4-19-24(16,21)22;1-6-3-7-9(8(4-6)14-2)12-5-13-10(7)11;1-6-3-7-9(8(4-6)14-2)11-5-12-10(7)13;1-5-3-6(9(11)12)8(10)7(4-5)13-2;6-11(9,10)8-2-1-5-3-7-4-5/h5-6,9,11,19H,3-4,7-8H2,1-2H3,(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)
InChIKeyKNVZOKZZTPOIQD-UHFFFAOYSA-N
XLogP4.08
TPSA357.20 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001110.72
LogP ≤ 54.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-amino-3-methoxy-5-methylbenzoic acid;4-chloro-8-methoxy-6-methylquinazoline;8-methoxy-6-methyl-3H-quinazolin-4-one;8-methoxy-6-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;3-[2-(sulfamoylamino)ethyl]azetidine with MolForge

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Launch Full Analysis

Related Compounds

2-amino-3-methoxybenzoic acid;tert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate;tert-butyl N-[2-[1-(8-methoxyquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate;tert-butyl N-[2-[1-(8-methoxyquinazolin-4-yl)azetidin-3-yl]ethylsulfamoyl]carbamate;4-chloro-8-methoxyquinazoline;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;8-methoxy-3H-quinazolin-4-one;2-[1-(8-methoxyquinazolin-4-yl)azetidin-3-yl]ethanamine;8-methoxy-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;phosphoryl trichloride;2,2,2-trifluoroacetic acid;hydrochloride
CID 165077232
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
tert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate;tert-butyl N-[2-[1-(8-ethoxyquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate;4-chloro-8-ethoxyquinazoline;diethoxymethoxyethane;8-ethoxy-3H-quinazolin-4-one;ethyl 2-amino-3-ethoxybenzoate;ethyl 3-ethoxy-2-nitrobenzoate;3-hydroxy-2-nitrobenzoic acid;phosphoryl trichloride;hydrochloride
CID 165044483
2-amino-5-fluoro-3-methoxybenzoic acid;4-chloro-6-fluoro-8-methoxyquinazoline;6-fluoro-8-methoxy-3H-quinazolin-4-one;6-fluoro-8-methoxy-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;3-[2-(sulfamoylamino)ethyl]azetidine
CID 165047479

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methoxy-5-methylbenzoic acid;4-chloro-8-methoxy-6-methylquinazoline;8-methoxy-6-methyl-3H-quinazolin-4-one;8-methoxy-6-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;3-[2-(sulfamoylamino)ethyl]azetidine?
The IUPAC name of 2-amino-3-methoxy-5-methylbenzoic acid;4-chloro-8-methoxy-6-methylquinazoline;8-methoxy-6-methyl-3H-quinazolin-4-one;8-methoxy-6-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;3-[2-(sulfamoylamino)ethyl]azetidine (CID 165016789) is 2-amino-3-methoxy-5-methylbenzoic acid;4-chloro-8-methoxy-6-methylquinazoline;8-methoxy-6-methyl-3H-quinazolin-4-one;8-methoxy-6-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;3-[2-(sulfamoylamino)ethyl]azetidine.
What is the SMILES notation for 2-amino-3-methoxy-5-methylbenzoic acid;4-chloro-8-methoxy-6-methylquinazoline;8-methoxy-6-methyl-3H-quinazolin-4-one;8-methoxy-6-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;3-[2-(sulfamoylamino)ethyl]azetidine?
The canonical SMILES for 2-amino-3-methoxy-5-methylbenzoic acid;4-chloro-8-methoxy-6-methylquinazoline;8-methoxy-6-methyl-3H-quinazolin-4-one;8-methoxy-6-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;3-[2-(sulfamoylamino)ethyl]azetidine is COc1cc(C)cc(C(=O)O)c1N.COc1cc(C)cc2c(=O)[nH]cnc12.COc1cc(C)cc2c(Cl)ncnc12.COc1cc(C)cc2c(N3CC(CCNS(N)(=O)=O)C3)ncnc12.NS(=O)(=O)NCCC1CNC1.
What is the InChIKey of 2-amino-3-methoxy-5-methylbenzoic acid;4-chloro-8-methoxy-6-methylquinazoline;8-methoxy-6-methyl-3H-quinazolin-4-one;8-methoxy-6-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;3-[2-(sulfamoylamino)ethyl]azetidine?
The InChIKey is KNVZOKZZTPOIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3S.C10H9ClN2O.C10H10N2O2.C9H11NO3.C5H13N3O2S/c1-10-5-12-14(13(6-10)23-2)17-9-18-15(12)20-7-11(8-20)3-4-19-24(16,21)22;1-6-3-7-9(8(4-6)14-2)12-5-13-10(7)11;1-6-3-7-9(8(4-6)14-2)11-5-12-10(7)13;1-5-3-6(9(11)12)8(10)7(4-5)13-2;6-11(9,10)8-2-1-5-3-7-4-5/h5-6,9,11,19H,3-4,7-8H2,1-2H3,(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-methoxy-5-methylbenzoic acid;4-chloro-8-methoxy-6-methylquinazoline;8-methoxy-6-methyl-3H-quinazolin-4-one;8-methoxy-6-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;3-[2-(sulfamoylamino)ethyl]azetidine?
2-amino-3-methoxy-5-methylbenzoic acid;4-chloro-8-methoxy-6-methylquinazoline;8-methoxy-6-methyl-3H-quinazolin-4-one;8-methoxy-6-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;3-[2-(sulfamoylamino)ethyl]azetidine has a molecular weight of 1110.72 g/mol, XLogP of 4.08, 14 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methoxy-5-methylbenzoic acid;4-chloro-8-methoxy-6-methylquinazoline;8-methoxy-6-methyl-3H-quinazolin-4-one;8-methoxy-6-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;3-[2-(sulfamoylamino)ethyl]azetidine is sourced from PubChem (CID 165016789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).