4-methoxy-3-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid

C21H20N2O8S2 — CID 3920847

IUPAC4-methoxy-3-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
SMILESCOc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2cc(C(=O)O)ccc2OC)c1
InChIInChI=1S/C21H20N2O8S2/c1-30-18-9-4-3-8-17(18)23-32(26,27)16-7-5-6-15(13-16)22-33(28,29)20-12-14(21(24)25)10-11-19(20)31-2/h3-13,22-23H,1-2H3,(H,24,25)
InChIKeyBOYVFSCTICKTQQ-UHFFFAOYSA-N
MW492.53 g/mol
LogP3.00
Rot. Bonds9

About 4-methoxy-3-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid

4-methoxy-3-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid (PubChem CID 3920847) has the molecular formula C21H20N2O8S2 and a molecular weight of 492.53 g/mol. Its IUPAC name is 4-methoxy-3-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
PubChem CID3920847
Molecular FormulaC21H20N2O8S2
Molecular Weight492.53 g/mol
Exact Mass492.07
IUPAC Name4-methoxy-3-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
SMILESCOc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2cc(C(=O)O)ccc2OC)c1
InChIInChI=1S/C21H20N2O8S2/c1-30-18-9-4-3-8-17(18)23-32(26,27)16-7-5-6-15(13-16)22-33(28,29)20-12-14(21(24)25)10-11-19(20)31-2/h3-13,22-23H,1-2H3,(H,24,25)
InChIKeyBOYVFSCTICKTQQ-UHFFFAOYSA-N
XLogP3.00
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Bumetanide
CID 2471
4-Methoxy-3-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 777275
4-Methoxy-3-[(4-piperidin-1-ylphenyl)sulfamoyl]benzoic acid
CID 2386064
Ethyl 4-[[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate
CID 5019635
3-[(4-Methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid
CID 5099598
3-[(4-Methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]benzoic acid
CID 5176528
2-(3-(4-Carbamoyl-2-(phenylsulfonamido)phenoxy)phenyl)acetic acid
CID 45486044
2-(3-(4-Acetyl-2-(phenylsulfonamido)phenoxy)phenyl)acetic acid
CID 45486095
Methyl 4-[2-amino-4-(piperidine-1-sulfonyl)phenoxy]benzoate
CID 3368161
3-[(2-Methoxyphenyl)sulfamoyl]-4-methylbenzoic acid
CID 2318420
3-(Aminosulfonyl)-5-nitro-4-phenoxybenzoic acid
CID 119926
3-Amino-4-phenoxy-5-sulfamoylbenzoic acid
CID 119927

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-methoxy-3-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid (CID 3920847) is 4-methoxy-3-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-methoxy-3-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid is COc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2cc(C(=O)O)ccc2OC)c1.
What is the InChIKey of 4-methoxy-3-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid?
The InChIKey is BOYVFSCTICKTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O8S2/c1-30-18-9-4-3-8-17(18)23-32(26,27)16-7-5-6-15(13-16)22-33(28,29)20-12-14(21(24)25)10-11-19(20)31-2/h3-13,22-23H,1-2H3,(H,24,25).
What are the key properties of 4-methoxy-3-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid?
4-methoxy-3-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid has a molecular weight of 492.53 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 3920847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).