4,5-dimethoxy-2-[(3-sulfamoylbenzoyl)amino]benzoic acid

C16H16N2O7S — CID 164627133

IUPAC4,5-dimethoxy-2-[(3-sulfamoylbenzoyl)amino]benzoic acid
SMILESCOc1cc(NC(=O)c2cccc(S(N)(=O)=O)c2)c(C(=O)O)cc1OC
InChIInChI=1S/C16H16N2O7S/c1-24-13-7-11(16(20)21)12(8-14(13)25-2)18-15(19)9-4-3-5-10(6-9)26(17,22)23/h3-8H,1-2H3,(H,18,19)(H,20,21)(H2,17,22,23)
InChIKeyFABHRJMSQYBTAT-UHFFFAOYSA-N
MW380.38 g/mol
LogP1.30
Rot. Bonds6

About 4,5-dimethoxy-2-[(3-sulfamoylbenzoyl)amino]benzoic acid

4,5-dimethoxy-2-[(3-sulfamoylbenzoyl)amino]benzoic acid (PubChem CID 164627133) has the molecular formula C16H16N2O7S and a molecular weight of 380.38 g/mol. Its IUPAC name is 4,5-dimethoxy-2-[(3-sulfamoylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name4,5-dimethoxy-2-[(3-sulfamoylbenzoyl)amino]benzoic acid
PubChem CID164627133
Molecular FormulaC16H16N2O7S
Molecular Weight380.38 g/mol
Exact Mass380.07
IUPAC Name4,5-dimethoxy-2-[(3-sulfamoylbenzoyl)amino]benzoic acid
SMILESCOc1cc(NC(=O)c2cccc(S(N)(=O)=O)c2)c(C(=O)O)cc1OC
InChIInChI=1S/C16H16N2O7S/c1-24-13-7-11(16(20)21)12(8-14(13)25-2)18-15(19)9-4-3-5-10(6-9)26(17,22)23/h3-8H,1-2H3,(H,18,19)(H,20,21)(H2,17,22,23)
InChIKeyFABHRJMSQYBTAT-UHFFFAOYSA-N
XLogP1.30
TPSA145.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-({3-[(Diethylamino)sulfonyl]-4-methoxybenzoyl}amino)benzoic acid
CID 1521222
Avenanthramide 2
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4,5-dimethoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 804546
2-[(2-Benzylsulfanylacetyl)amino]-4,5-dimethoxybenzoic acid
CID 1311451
Methyl 4,5-dimethoxy-2-[(4-methoxybenzoyl)amino]benzoate
CID 584792
2-{[(4-Fluorophenyl)sulfonyl]amino}-4,5-dimethoxybenzoic acid
CID 1239984
4,5-Dimethoxy-2-{[(phenylsulfanyl)acetyl]amino}benzoic acid
CID 839551
Methyl 4,5-dimethoxy-2-{[(phenylsulfanyl)acetyl]amino}benzoate
CID 995672
SMC Proliferation Inhibitor-2w
CID 9931877
Ethyl 2-[(3,4-dimethoxybenzoyl)amino]-4,5-dimethoxybenzoate
CID 44367760
Methyl 2-{[(2-fluorophenyl)carbamoyl]amino}-4,5-dimethoxybenzoate
CID 888737
2-[3-(4-Methoxy-phenylsulfamoyl)-benzoylamino]-benzoic acid
CID 1076709

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-[(3-sulfamoylbenzoyl)amino]benzoic acid?
The IUPAC name of 4,5-dimethoxy-2-[(3-sulfamoylbenzoyl)amino]benzoic acid (CID 164627133) is 4,5-dimethoxy-2-[(3-sulfamoylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 4,5-dimethoxy-2-[(3-sulfamoylbenzoyl)amino]benzoic acid?
The canonical SMILES for 4,5-dimethoxy-2-[(3-sulfamoylbenzoyl)amino]benzoic acid is COc1cc(NC(=O)c2cccc(S(N)(=O)=O)c2)c(C(=O)O)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-[(3-sulfamoylbenzoyl)amino]benzoic acid?
The InChIKey is FABHRJMSQYBTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O7S/c1-24-13-7-11(16(20)21)12(8-14(13)25-2)18-15(19)9-4-3-5-10(6-9)26(17,22)23/h3-8H,1-2H3,(H,18,19)(H,20,21)(H2,17,22,23).
What are the key properties of 4,5-dimethoxy-2-[(3-sulfamoylbenzoyl)amino]benzoic acid?
4,5-dimethoxy-2-[(3-sulfamoylbenzoyl)amino]benzoic acid has a molecular weight of 380.38 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-[(3-sulfamoylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 164627133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).