3-[2-(3-phenoxyphenyl)ethylsulfamoyl]benzoic acid

C21H19NO5S — CID 71460745

IUPAC3-[2-(3-phenoxyphenyl)ethylsulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)NCCc2cccc(Oc3ccccc3)c2)c1
InChIInChI=1S/C21H19NO5S/c23-21(24)17-7-5-11-20(15-17)28(25,26)22-13-12-16-6-4-10-19(14-16)27-18-8-2-1-3-9-18/h1-11,14-15,22H,12-13H2,(H,23,24)
InChIKeyKZOAULYPEKBDBF-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.70
Rot. Bonds8

About 3-[2-(3-phenoxyphenyl)ethylsulfamoyl]benzoic acid

3-[2-(3-phenoxyphenyl)ethylsulfamoyl]benzoic acid (PubChem CID 71460745) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is 3-[2-(3-phenoxyphenyl)ethylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(3-phenoxyphenyl)ethylsulfamoyl]benzoic acid
PubChem CID71460745
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name3-[2-(3-phenoxyphenyl)ethylsulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)NCCc2cccc(Oc3ccccc3)c2)c1
InChIInChI=1S/C21H19NO5S/c23-21(24)17-7-5-11-20(15-17)28(25,26)22-13-12-16-6-4-10-19(14-16)27-18-8-2-1-3-9-18/h1-11,14-15,22H,12-13H2,(H,23,24)
InChIKeyKZOAULYPEKBDBF-UHFFFAOYSA-N
XLogP3.70
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-({[2-(3,4-Dimethoxyphenyl)ethyl]amino}sulfonyl)benzoic acid
CID 1263683
(R)-2-(4''-((3-acetylphenoxy)methyl)biphenyl-4-ylsulfonamido)-3-methylbutanoic acid
CID 11576629
3-[2-(3-Methoxyphenyl)ethylsulfamoyl]benzoic acid
CID 71462466
4-((((4'-Methoxy(1,1'-biphenyl)-4-yl)sulfonyl)amino)methyl)benzoic acid
CID 44669169
3-[2-(4-Methoxyphenyl)ethylsulfamoyl]benzoic acid
CID 45414370
5-(2-(4-(3,4-Difluorophenoxy)phenyl)ethylsulfamoyl)-2-methyl-benzoic acid
CID 11568537
4-(((4-(2-Methoxyphenoxy)phenyl)sulfonamido)methyl)benzoic acid
CID 44669135
4-Methoxy-3-[(2-phenylethyl)sulfamoyl]benzoic acid
CID 2375911
4-[[(1R)-1-carboxy-2-(4-methoxyphenyl)ethyl]sulfamoyl]benzoic acid
CID 16752666
5-[(Isopropylamino)sulfonyl]-3'-methoxybiphenyl-3-carboxylic acid
CID 56864182
((4-(o-Tolyloxy)phenyl)sulfonyl)phenylalanine
CID 3293559
5-[(Cyclopropylamino)sulfonyl]-2'-fluoro-3'-methoxybiphenyl-3-carboxylic acid
CID 56875328

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-phenoxyphenyl)ethylsulfamoyl]benzoic acid?
The IUPAC name of 3-[2-(3-phenoxyphenyl)ethylsulfamoyl]benzoic acid (CID 71460745) is 3-[2-(3-phenoxyphenyl)ethylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-[2-(3-phenoxyphenyl)ethylsulfamoyl]benzoic acid?
The canonical SMILES for 3-[2-(3-phenoxyphenyl)ethylsulfamoyl]benzoic acid is O=C(O)c1cccc(S(=O)(=O)NCCc2cccc(Oc3ccccc3)c2)c1.
What is the InChIKey of 3-[2-(3-phenoxyphenyl)ethylsulfamoyl]benzoic acid?
The InChIKey is KZOAULYPEKBDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c23-21(24)17-7-5-11-20(15-17)28(25,26)22-13-12-16-6-4-10-19(14-16)27-18-8-2-1-3-9-18/h1-11,14-15,22H,12-13H2,(H,23,24).
What are the key properties of 3-[2-(3-phenoxyphenyl)ethylsulfamoyl]benzoic acid?
3-[2-(3-phenoxyphenyl)ethylsulfamoyl]benzoic acid has a molecular weight of 397.45 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-phenoxyphenyl)ethylsulfamoyl]benzoic acid is sourced from PubChem (CID 71460745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).