4-benzyl-3-phenylmethoxy-5-sulfamoylbenzoic acid

C21H19NO5S — CID 21440164

IUPAC4-benzyl-3-phenylmethoxy-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)cc(OCc2ccccc2)c1Cc1ccccc1
InChIInChI=1S/C21H19NO5S/c22-28(25,26)20-13-17(21(23)24)12-19(27-14-16-9-5-2-6-10-16)18(20)11-15-7-3-1-4-8-15/h1-10,12-13H,11,14H2,(H,23,24)(H2,22,25,26)
InChIKeyWGDSJANRFVENBV-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.20
Rot. Bonds7

About 4-benzyl-3-phenylmethoxy-5-sulfamoylbenzoic acid

4-benzyl-3-phenylmethoxy-5-sulfamoylbenzoic acid (PubChem CID 21440164) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is 4-benzyl-3-phenylmethoxy-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-benzyl-3-phenylmethoxy-5-sulfamoylbenzoic acid
PubChem CID21440164
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name4-benzyl-3-phenylmethoxy-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)cc(OCc2ccccc2)c1Cc1ccccc1
InChIInChI=1S/C21H19NO5S/c22-28(25,26)20-13-17(21(23)24)12-19(27-14-16-9-5-2-6-10-16)18(20)11-15-7-3-1-4-8-15/h1-10,12-13H,11,14H2,(H,23,24)(H2,22,25,26)
InChIKeyWGDSJANRFVENBV-UHFFFAOYSA-N
XLogP3.20
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-benzyl-5-[(4-chlorophenyl)methoxy]benzoic acid
CID 21440173
4-benzyl-3-butyl-5-sulfamoylbenzoic acid
CID 154132980
4-benzyl-3-(2,3-dibromopropylamino)-5-sulfamoylbenzoic acid
CID 154087770
2-benzyl-3-butoxy-5-formylbenzenesulfonamide
CID 54156767
5-phenylmethoxy-4-prop-2-enylbenzene-1,3-dicarboxylic acid
CID 11098989
2,3-dichloro-4-phenylmethoxybenzenesulfonamide
CID 43164582
2,3-dimethyl-4-phenylmethoxybenzenesulfonamide
CID 43342343
5-(2-aminoethyl)-2-phenylmethoxybenzenesulfonamide
CID 18409158
3-ethoxy-4-fluoro-5-phenylmethoxybenzoic acid
CID 164895178
3-fluoro-4-methyl-5-phenylmethoxybenzoic acid
CID 67217575
4-(methanesulfonamido)-3-phenylmethoxybenzoic acid
CID 166479657
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-phenylmethoxy-5-sulfamoylbenzoic acid?
The IUPAC name of 4-benzyl-3-phenylmethoxy-5-sulfamoylbenzoic acid (CID 21440164) is 4-benzyl-3-phenylmethoxy-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-benzyl-3-phenylmethoxy-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-benzyl-3-phenylmethoxy-5-sulfamoylbenzoic acid is NS(=O)(=O)c1cc(C(=O)O)cc(OCc2ccccc2)c1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-phenylmethoxy-5-sulfamoylbenzoic acid?
The InChIKey is WGDSJANRFVENBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c22-28(25,26)20-13-17(21(23)24)12-19(27-14-16-9-5-2-6-10-16)18(20)11-15-7-3-1-4-8-15/h1-10,12-13H,11,14H2,(H,23,24)(H2,22,25,26).
What are the key properties of 4-benzyl-3-phenylmethoxy-5-sulfamoylbenzoic acid?
4-benzyl-3-phenylmethoxy-5-sulfamoylbenzoic acid has a molecular weight of 397.45 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-phenylmethoxy-5-sulfamoylbenzoic acid is sourced from PubChem (CID 21440164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).