ethyl 6-chloro-7-methoxy-1-(4-sulfamoylphenyl)benzo[g]indazole-3-carboxylate

C21H18ClN3O5S — CID 67725470

IUPACethyl 6-chloro-7-methoxy-1-(4-sulfamoylphenyl)benzo[g]indazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1ccc1c(Cl)c(OC)ccc12
InChIInChI=1S/C21H18ClN3O5S/c1-3-30-21(26)19-16-9-8-14-15(10-11-17(29-2)18(14)22)20(16)25(24-19)12-4-6-13(7-5-12)31(23,27)28/h4-11H,3H2,1-2H3,(H2,23,27,28)
InChIKeyAEGKHWHYCZROFX-UHFFFAOYSA-N
MW459.91 g/mol
LogP3.66
Rot. Bonds5

About ethyl 6-chloro-7-methoxy-1-(4-sulfamoylphenyl)benzo[g]indazole-3-carboxylate

ethyl 6-chloro-7-methoxy-1-(4-sulfamoylphenyl)benzo[g]indazole-3-carboxylate (PubChem CID 67725470) has the molecular formula C21H18ClN3O5S and a molecular weight of 459.91 g/mol. Its IUPAC name is ethyl 6-chloro-7-methoxy-1-(4-sulfamoylphenyl)benzo[g]indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-7-methoxy-1-(4-sulfamoylphenyl)benzo[g]indazole-3-carboxylate
PubChem CID67725470
Molecular FormulaC21H18ClN3O5S
Molecular Weight459.91 g/mol
Exact Mass459.07
IUPAC Nameethyl 6-chloro-7-methoxy-1-(4-sulfamoylphenyl)benzo[g]indazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1ccc1c(Cl)c(OC)ccc12
InChIInChI=1S/C21H18ClN3O5S/c1-3-30-21(26)19-16-9-8-14-15(10-11-17(29-2)18(14)22)20(16)25(24-19)12-4-6-13(7-5-12)31(23,27)28/h4-11H,3H2,1-2H3,(H2,23,27,28)
InChIKeyAEGKHWHYCZROFX-UHFFFAOYSA-N
XLogP3.66
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-amino-4-chloro-1-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 112707174
methyl 4-chloro-5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 10717305
ethyl 1-(4-chlorophenyl)-5-methoxy-4-methylpyrazole-3-carboxylate
CID 142640195
ethyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate;methyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 158834534
4-[6-chloro-7-fluoro-3-(trifluoromethyl)benzo[g]indazol-1-yl]benzenesulfonamide
CID 21467526
4-(5-methyl-4-propanoyltriazol-1-yl)benzenesulfonamide
CID 171353418
ethyl 4-(3-chlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579698
1-[[5-(3-chloro-4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]-1-hydroxyurea
CID 87973466
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10403773
(3,5-dichloro-4-methoxyphenyl) 4-methyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 91133842
8-[(2-chlorophenyl)sulfonylamino]-1-(4-sulfamoylphenyl)benzo[g]indazole-3-carboxamide
CID 10120247

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-7-methoxy-1-(4-sulfamoylphenyl)benzo[g]indazole-3-carboxylate?
The IUPAC name of ethyl 6-chloro-7-methoxy-1-(4-sulfamoylphenyl)benzo[g]indazole-3-carboxylate (CID 67725470) is ethyl 6-chloro-7-methoxy-1-(4-sulfamoylphenyl)benzo[g]indazole-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-7-methoxy-1-(4-sulfamoylphenyl)benzo[g]indazole-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-7-methoxy-1-(4-sulfamoylphenyl)benzo[g]indazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1ccc1c(Cl)c(OC)ccc12.
What is the InChIKey of ethyl 6-chloro-7-methoxy-1-(4-sulfamoylphenyl)benzo[g]indazole-3-carboxylate?
The InChIKey is AEGKHWHYCZROFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O5S/c1-3-30-21(26)19-16-9-8-14-15(10-11-17(29-2)18(14)22)20(16)25(24-19)12-4-6-13(7-5-12)31(23,27)28/h4-11H,3H2,1-2H3,(H2,23,27,28).
What are the key properties of ethyl 6-chloro-7-methoxy-1-(4-sulfamoylphenyl)benzo[g]indazole-3-carboxylate?
ethyl 6-chloro-7-methoxy-1-(4-sulfamoylphenyl)benzo[g]indazole-3-carboxylate has a molecular weight of 459.91 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-7-methoxy-1-(4-sulfamoylphenyl)benzo[g]indazole-3-carboxylate is sourced from PubChem (CID 67725470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).