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

C61H93ClF4N14O9S2 — CID 165059375

IUPAC2-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
SMILESC.C.C.C.C.C.C.C.Cc1cc(N)c(C(=O)O)cc1F.Cc1cc2nc[nH]c(=O)c2cc1F.Cc1cc2ncnc(Cl)c2cc1F.Cc1cc2ncnc(N3CC(CCNS(N)(=O)=O)C3)c2cc1F.Cc1ccc(C(=O)O)c(N)c1.NS(=O)(=O)NCCC1CNC1
InChIInChI=1S/C14H18FN5O2S.C9H6ClFN2.C9H7FN2O.C8H8FNO2.C8H9NO2.C5H13N3O2S.8CH4/c1-9-4-13-11(5-12(9)15)14(18-8-17-13)20-6-10(7-20)2-3-19-23(16,21)22;1-5-2-8-6(3-7(5)11)9(10)13-4-12-8;1-5-2-8-6(3-7(5)10)9(13)12-4-11-8;1-4-2-7(10)5(8(11)12)3-6(4)9;1-5-2-3-6(8(10)11)7(9)4-5;6-11(9,10)8-2-1-5-3-7-4-5;;;;;;;;/h4-5,8,10,19H,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);2-4H,9H2,1H3,(H,10,11);5,7-8H,1-4H2,(H2,6,9,10);8*1H4
InChIKeyQYJCGJIGLNNRGB-UHFFFAOYSA-N
MW1342.08 g/mol
LogP10.97
Rot. Bonds11

About 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

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 (PubChem CID 165059375) has the molecular formula C61H93ClF4N14O9S2 and a molecular weight of 1342.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID165059375
Molecular FormulaC61H93ClF4N14O9S2
Molecular Weight1342.08 g/mol
Exact Mass1340.63
IUPAC Name2-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
SMILESC.C.C.C.C.C.C.C.Cc1cc(N)c(C(=O)O)cc1F.Cc1cc2nc[nH]c(=O)c2cc1F.Cc1cc2ncnc(Cl)c2cc1F.Cc1cc2ncnc(N3CC(CCNS(N)(=O)=O)C3)c2cc1F.Cc1ccc(C(=O)O)c(N)c1.NS(=O)(=O)NCCC1CNC1
InChIInChI=1S/C14H18FN5O2S.C9H6ClFN2.C9H7FN2O.C8H8FNO2.C8H9NO2.C5H13N3O2S.8CH4/c1-9-4-13-11(5-12(9)15)14(18-8-17-13)20-6-10(7-20)2-3-19-23(16,21)22;1-5-2-8-6(3-7(5)11)9(10)13-4-12-8;1-5-2-8-6(3-7(5)10)9(13)12-4-11-8;1-4-2-7(10)5(8(11)12)3-6(4)9;1-5-2-3-6(8(10)11)7(9)4-5;6-11(9,10)8-2-1-5-3-7-4-5;;;;;;;;/h4-5,8,10,19H,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);2-4H,9H2,1H3,(H,10,11);5,7-8H,1-4H2,(H2,6,9,10);8*1H4
InChIKeyQYJCGJIGLNNRGB-UHFFFAOYSA-N
XLogP10.97
TPSA383.60 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001342.08
LogP ≤ 510.97
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-aminobenzoic acid;4-chloroquinazoline;ethane;methanimidamide;bis(3H-quinazolin-4-one)
CID 157823785
3-amino-4-methoxycarbonylbenzoic acid;(3-amino-4-methylphenyl)methanol;azane;4-chloro-7-(chloromethyl)quinazoline;7-(chloromethyl)quinazolin-4-amine;ethanol;7-(hydroxymethyl)-3H-quinazolin-4-one;phosphoryl trichloride
CID 158012044
acetic acid;2-amino-4-fluorobenzoic acid;3-chloro-4-fluoroaniline;4-chloro-7-fluoro-6-nitroquinazoline;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;7-fluoro-3H-quinazolin-4-one;methane;methanimidamide;thionyl dichloride
CID 159105880
acetic acid;2-amino-4-fluorobenzoic acid;3-chloro-4-fluoroaniline;4-chloro-7-fluoro-6-nitroquinazoline;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;7-fluoro-6-nitro-3H-quinazolin-4-one;7-fluoro-3H-quinazolin-4-one;methanimidamide;thionyl dichloride
CID 160753099
2-amino-5-fluorobenzoic acid;4-chloro-6-fluoroquinazoline;N-[(4-chlorophenyl)methyl]-6-fluoroquinazolin-4-amine;ethanamine;6-fluoro-3H-quinazolin-4-one;formamide;methane;thionyl dichloride
CID 161080072
sodium;[(E)-[(E)-aminodiazenyl]diazenyl]-hydroxyazanide;2-amino-4-fluoro-5-methylbenzoic acid;2-amino-4-fluoro-5-methylbenzonitrile;4-chloro-7-fluoro-6-methylquinazoline;5-fluoro-2-iodo-4-methylaniline;3-fluoro-4-methylaniline;7-fluoro-6-methyl-3H-quinazolin-4-one;N-[[1-(7-fluoro-6-methylquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-(piperidin-3-ylmethyl)methanesulfonamide
CID 164114052
4-chloro-7-methyl-2-pyridin-4-ylquinazoline;methyl 2-amino-4-methylbenzoate;7-methyl-2-pyridin-4-yl-3H-quinazolin-4-one;7-methyl-2-pyridin-3-yl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;pyridine-3-carbonitrile;3-[2-(sulfamoylamino)ethyl]azetidine
CID 164963326
4-chloro-2-(4-fluorophenyl)-6,7-dimethylquinazoline;4-fluorobenzonitrile;2-(4-fluorophenyl)-6,7-dimethyl-3H-quinazolin-4-one;2-(4-fluorophenyl)-6,7-dimethyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;methyl 2-amino-4,5-dimethylbenzoate;3-[2-(sulfamoylamino)ethyl]azetidine
CID 164977026
adamantane-1-carbonitrile;2-(1-adamantyl)-4-chloro-7-methylquinazoline;2-(1-adamantyl)-7-methyl-3H-quinazolin-4-one;2-(1-adamantyl)-7-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;2-amino-4-methylbenzoic acid;methyl 2-amino-4-methylbenzoate;3-[2-(sulfamoylamino)ethyl]azetidine
CID 165005598
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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.C.C.C.C.C.Cc1cc(N)c(C(=O)O)cc1F.Cc1cc2nc[nH]c(=O)c2cc1F.Cc1cc2ncnc(Cl)c2cc1F.Cc1cc2ncnc(N3CC(CCNS(N)(=O)=O)C3)c2cc1F.Cc1ccc(C(=O)O)c(N)c1.NS(=O)(=O)NCCC1CNC1.
What is the InChIKey of 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?
The InChIKey is QYJCGJIGLNNRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5O2S.C9H6ClFN2.C9H7FN2O.C8H8FNO2.C8H9NO2.C5H13N3O2S.8CH4/c1-9-4-13-11(5-12(9)15)14(18-8-17-13)20-6-10(7-20)2-3-19-23(16,21)22;1-5-2-8-6(3-7(5)11)9(10)13-4-12-8;1-5-2-8-6(3-7(5)10)9(13)12-4-11-8;1-4-2-7(10)5(8(11)12)3-6(4)9;1-5-2-3-6(8(10)11)7(9)4-5;6-11(9,10)8-2-1-5-3-7-4-5;;;;;;;;/h4-5,8,10,19H,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);2-4H,9H2,1H3,(H,10,11);5,7-8H,1-4H2,(H2,6,9,10);8*1H4.
What are the key properties of 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?
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 has a molecular weight of 1342.08 g/mol, XLogP of 10.97, 11 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165059375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).