2-[(2-methoxyphenyl)methylamino]-4-phenoxy-5-sulfamoylbenzoic acid

C21H20N2O6S — CID 21487306

IUPAC2-[(2-methoxyphenyl)methylamino]-4-phenoxy-5-sulfamoylbenzoic acid
SMILESCOc1ccccc1CNc1cc(Oc2ccccc2)c(S(N)(=O)=O)cc1C(=O)O
InChIInChI=1S/C21H20N2O6S/c1-28-18-10-6-5-7-14(18)13-23-17-12-19(29-15-8-3-2-4-9-15)20(30(22,26)27)11-16(17)21(24)25/h2-12,23H,13H2,1H3,(H,24,25)(H2,22,26,27)
InChIKeyMZWUIOLTQFYKPX-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.45
Rot. Bonds8

About 2-[(2-methoxyphenyl)methylamino]-4-phenoxy-5-sulfamoylbenzoic acid

2-[(2-methoxyphenyl)methylamino]-4-phenoxy-5-sulfamoylbenzoic acid (PubChem CID 21487306) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methylamino]-4-phenoxy-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methylamino]-4-phenoxy-5-sulfamoylbenzoic acid
PubChem CID21487306
Molecular FormulaC21H20N2O6S
Molecular Weight428.47 g/mol
Exact Mass428.10
IUPAC Name2-[(2-methoxyphenyl)methylamino]-4-phenoxy-5-sulfamoylbenzoic acid
SMILESCOc1ccccc1CNc1cc(Oc2ccccc2)c(S(N)(=O)=O)cc1C(=O)O
InChIInChI=1S/C21H20N2O6S/c1-28-18-10-6-5-7-14(18)13-23-17-12-19(29-15-8-3-2-4-9-15)20(30(22,26)27)11-16(17)21(24)25/h2-12,23H,13H2,1H3,(H,24,25)(H2,22,26,27)
InChIKeyMZWUIOLTQFYKPX-UHFFFAOYSA-N
XLogP3.45
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-difluoro-5-[(2-methoxyphenyl)methylamino]benzoic acid
CID 43737081
2,4-bis(4-methoxyphenoxy)-5-sulfamoylbenzoic acid
CID 21487311
4-chloro-2-(2-methoxyanilino)-5-sulfamoylbenzoic acid
CID 13348413
4-methoxy-N-[(2-methoxyphenyl)methyl]-3-sulfamoylbenzamide
CID 36717267
2-[(2-phenoxyanilino)methyl]phenol
CID 43823583
2,4-bis(4-methylphenoxy)-5-sulfamoylbenzoic acid
CID 21487307
methyl 4-fluoro-2-[(2-methoxyphenyl)methylamino]benzoate
CID 43735149
1-methoxy-2-[(sulfamoylamino)methyl]benzene
CID 21041220
2-[2-[(2-methoxyphenyl)methylamino]phenyl]acetamide
CID 43738441
2-ethyl-5-methylsulfonyl-4-phenoxybenzoic acid
CID 21463749
methyl 4-amino-3-[(2-methoxyphenyl)methylamino]benzoate
CID 82775514
3-fluoro-2-[(2-methoxyphenyl)methylamino]benzoic acid
CID 62648491

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methylamino]-4-phenoxy-5-sulfamoylbenzoic acid?
The IUPAC name of 2-[(2-methoxyphenyl)methylamino]-4-phenoxy-5-sulfamoylbenzoic acid (CID 21487306) is 2-[(2-methoxyphenyl)methylamino]-4-phenoxy-5-sulfamoylbenzoic acid.
What is the SMILES notation for 2-[(2-methoxyphenyl)methylamino]-4-phenoxy-5-sulfamoylbenzoic acid?
The canonical SMILES for 2-[(2-methoxyphenyl)methylamino]-4-phenoxy-5-sulfamoylbenzoic acid is COc1ccccc1CNc1cc(Oc2ccccc2)c(S(N)(=O)=O)cc1C(=O)O.
What is the InChIKey of 2-[(2-methoxyphenyl)methylamino]-4-phenoxy-5-sulfamoylbenzoic acid?
The InChIKey is MZWUIOLTQFYKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6S/c1-28-18-10-6-5-7-14(18)13-23-17-12-19(29-15-8-3-2-4-9-15)20(30(22,26)27)11-16(17)21(24)25/h2-12,23H,13H2,1H3,(H,24,25)(H2,22,26,27).
What are the key properties of 2-[(2-methoxyphenyl)methylamino]-4-phenoxy-5-sulfamoylbenzoic acid?
2-[(2-methoxyphenyl)methylamino]-4-phenoxy-5-sulfamoylbenzoic acid has a molecular weight of 428.47 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methylamino]-4-phenoxy-5-sulfamoylbenzoic acid is sourced from PubChem (CID 21487306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).