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

C45H52ClF4N13O11S2 — CID 165047479

IUPAC2-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
SMILESCOc1cc(F)cc(C(=O)O)c1N.COc1cc(F)cc2c(=O)[nH]cnc12.COc1cc(F)cc2c(Cl)ncnc12.COc1cc(F)cc2c(N3CC(CCNS(N)(=O)=O)C3)ncnc12.NS(=O)(=O)NCCC1CNC1
InChIInChI=1S/C14H18FN5O3S.C9H6ClFN2O.C9H7FN2O2.C8H8FNO3.C5H13N3O2S/c1-23-12-5-10(15)4-11-13(12)17-8-18-14(11)20-6-9(7-20)2-3-19-24(16,21)22;1-14-7-3-5(11)2-6-8(7)12-4-13-9(6)10;1-14-7-3-5(10)2-6-8(7)11-4-12-9(6)13;1-13-6-3-4(9)2-5(7(6)10)8(11)12;6-11(9,10)8-2-1-5-3-7-4-5/h4-5,8-9,19H,2-3,6-7H2,1H3,(H2,16,21,22);2-4H,1H3;2-4H,1H3,(H,11,12,13);2-3H,10H2,1H3,(H,11,12);5,7-8H,1-4H2,(H2,6,9,10)
InChIKeyPDFKUMFPXNIBHB-UHFFFAOYSA-N
MW1126.57 g/mol
LogP3.40
Rot. Bonds14

About 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

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 (PubChem CID 165047479) has the molecular formula C45H52ClF4N13O11S2 and a molecular weight of 1126.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID165047479
Molecular FormulaC45H52ClF4N13O11S2
Molecular Weight1126.57 g/mol
Exact Mass1125.30
IUPAC Name2-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
SMILESCOc1cc(F)cc(C(=O)O)c1N.COc1cc(F)cc2c(=O)[nH]cnc12.COc1cc(F)cc2c(Cl)ncnc12.COc1cc(F)cc2c(N3CC(CCNS(N)(=O)=O)C3)ncnc12.NS(=O)(=O)NCCC1CNC1
InChIInChI=1S/C14H18FN5O3S.C9H6ClFN2O.C9H7FN2O2.C8H8FNO3.C5H13N3O2S/c1-23-12-5-10(15)4-11-13(12)17-8-18-14(11)20-6-9(7-20)2-3-19-24(16,21)22;1-14-7-3-5(11)2-6-8(7)12-4-13-9(6)10;1-14-7-3-5(10)2-6-8(7)11-4-12-9(6)13;1-13-6-3-4(9)2-5(7(6)10)8(11)12;6-11(9,10)8-2-1-5-3-7-4-5/h4-5,8-9,19H,2-3,6-7H2,1H3,(H2,16,21,22);2-4H,1H3;2-4H,1H3,(H,11,12,13);2-3H,10H2,1H3,(H,11,12);5,7-8H,1-4H2,(H2,6,9,10)
InChIKeyPDFKUMFPXNIBHB-UHFFFAOYSA-N
XLogP3.40
TPSA357.20 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001126.57
LogP ≤ 53.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
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
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-4-methylbenzoic acid;2-amino-4-methylbenzoic acid;4-chloro-6-fluoro-7-methylquinazoline;6-fluoro-7-methyl-3H-quinazolin-4-one;6-fluoro-7-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;methane;3-[2-(sulfamoylamino)ethyl]azetidine
CID 165059375

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(F)cc(C(=O)O)c1N.COc1cc(F)cc2c(=O)[nH]cnc12.COc1cc(F)cc2c(Cl)ncnc12.COc1cc(F)cc2c(N3CC(CCNS(N)(=O)=O)C3)ncnc12.NS(=O)(=O)NCCC1CNC1.
What is the InChIKey of 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?
The InChIKey is PDFKUMFPXNIBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5O3S.C9H6ClFN2O.C9H7FN2O2.C8H8FNO3.C5H13N3O2S/c1-23-12-5-10(15)4-11-13(12)17-8-18-14(11)20-6-9(7-20)2-3-19-24(16,21)22;1-14-7-3-5(11)2-6-8(7)12-4-13-9(6)10;1-14-7-3-5(10)2-6-8(7)11-4-12-9(6)13;1-13-6-3-4(9)2-5(7(6)10)8(11)12;6-11(9,10)8-2-1-5-3-7-4-5/h4-5,8-9,19H,2-3,6-7H2,1H3,(H2,16,21,22);2-4H,1H3;2-4H,1H3,(H,11,12,13);2-3H,10H2,1H3,(H,11,12);5,7-8H,1-4H2,(H2,6,9,10).
What are the key properties of 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?
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 has a molecular weight of 1126.57 g/mol, XLogP of 3.40, 14 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165047479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).