4-[2-[[2-(3-ethylsulfonylphenyl)acetyl]amino]ethyl]benzoic acid

C19H21NO5S — CID 120513010

IUPAC4-[2-[[2-(3-ethylsulfonylphenyl)acetyl]amino]ethyl]benzoic acid
SMILESCCS(=O)(=O)c1cccc(CC(=O)NCCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C19H21NO5S/c1-2-26(24,25)17-5-3-4-15(12-17)13-18(21)20-11-10-14-6-8-16(9-7-14)19(22)23/h3-9,12H,2,10-11,13H2,1H3,(H,20,21)(H,22,23)
InChIKeyODWKUHNCUZGKKC-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.08
Rot. Bonds8

About 4-[2-[[2-(3-ethylsulfonylphenyl)acetyl]amino]ethyl]benzoic acid

4-[2-[[2-(3-ethylsulfonylphenyl)acetyl]amino]ethyl]benzoic acid (PubChem CID 120513010) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 4-[2-[[2-(3-ethylsulfonylphenyl)acetyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[2-(3-ethylsulfonylphenyl)acetyl]amino]ethyl]benzoic acid
PubChem CID120513010
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name4-[2-[[2-(3-ethylsulfonylphenyl)acetyl]amino]ethyl]benzoic acid
SMILESCCS(=O)(=O)c1cccc(CC(=O)NCCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C19H21NO5S/c1-2-26(24,25)17-5-3-4-15(12-17)13-18(21)20-11-10-14-6-8-16(9-7-14)19(22)23/h3-9,12H,2,10-11,13H2,1H3,(H,20,21)(H,22,23)
InChIKeyODWKUHNCUZGKKC-UHFFFAOYSA-N
XLogP2.08
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-ethylsulfonylphenyl)ethyl]-2-(3-methylphenyl)acetamide
CID 110790716
4-[2-(butanoylamino)ethyl]benzoic acid
CID 43665716
4-[2-[(2-propylsulfonylacetyl)amino]ethyl]benzoic acid
CID 119168684
4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]benzoic acid
CID 120512961
3-[[2-(3-ethylsulfonylphenyl)acetyl]amino]-2-phenylpropanoic acid
CID 120528871
N-[2-(4-ethylsulfonylphenyl)ethyl]-2-(2-fluorophenyl)acetamide
CID 110790718
4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]benzoic acid
CID 45347528
2-[4-(dimethylsulfamoyl)phenyl]-N-(2-phenylethyl)acetamide
CID 110674498
N-[2-(4-sulfamoylphenyl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 3640741
2-naphthalen-2-yl-N-(2-phenylethyl)acetamide
CID 26913082
4-[3-(2-ethylsulfonylethylamino)-3-oxopropyl]benzoic acid
CID 119184166
4-[2-[3-(2-methylphenyl)propanoylamino]ethyl]benzoic acid
CID 119168685

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(3-ethylsulfonylphenyl)acetyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[2-(3-ethylsulfonylphenyl)acetyl]amino]ethyl]benzoic acid (CID 120513010) is 4-[2-[[2-(3-ethylsulfonylphenyl)acetyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[2-(3-ethylsulfonylphenyl)acetyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[2-(3-ethylsulfonylphenyl)acetyl]amino]ethyl]benzoic acid is CCS(=O)(=O)c1cccc(CC(=O)NCCc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[2-[[2-(3-ethylsulfonylphenyl)acetyl]amino]ethyl]benzoic acid?
The InChIKey is ODWKUHNCUZGKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-2-26(24,25)17-5-3-4-15(12-17)13-18(21)20-11-10-14-6-8-16(9-7-14)19(22)23/h3-9,12H,2,10-11,13H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-[2-[[2-(3-ethylsulfonylphenyl)acetyl]amino]ethyl]benzoic acid?
4-[2-[[2-(3-ethylsulfonylphenyl)acetyl]amino]ethyl]benzoic acid has a molecular weight of 375.45 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(3-ethylsulfonylphenyl)acetyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 120513010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).