3-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]benzoic acid

C17H19NO4S — CID 166224462

IUPAC3-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]benzoic acid
SMILESCc1ccccc1CS(=O)(=O)NCCc1cccc(C(=O)O)c1
InChIInChI=1S/C17H19NO4S/c1-13-5-2-3-7-16(13)12-23(21,22)18-10-9-14-6-4-8-15(11-14)17(19)20/h2-8,11,18H,9-10,12H2,1H3,(H,19,20)
InChIKeyDJWZUJWXJUSURV-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.36
Rot. Bonds7

About 3-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]benzoic acid

3-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]benzoic acid (PubChem CID 166224462) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 3-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]benzoic acid
PubChem CID166224462
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name3-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]benzoic acid
SMILESCc1ccccc1CS(=O)(=O)NCCc1cccc(C(=O)O)c1
InChIInChI=1S/C17H19NO4S/c1-13-5-2-3-7-16(13)12-23(21,22)18-10-9-14-6-4-8-15(11-14)17(19)20/h2-8,11,18H,9-10,12H2,1H3,(H,19,20)
InChIKeyDJWZUJWXJUSURV-UHFFFAOYSA-N
XLogP2.36
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[(2-fluorophenyl)methylsulfonylamino]ethyl]benzoic acid
CID 166224473
3-[(2-methylphenyl)methylsulfonylmethyl]benzoic acid
CID 60710313
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylphenyl)methanesulfonamide
CID 110755855
N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]-1-(2-methylphenyl)methanesulfonamide
CID 110791137
1-(2-methylphenyl)-N-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]methanesulfonamide
CID 110791248
3-[3-(methylamino)propylsulfamoylmethyl]benzoic acid
CID 61403731
3-(2-methylsulfanylethylsulfamoylmethyl)benzoic acid
CID 43525945
3-(benzylsulfamoylmethyl)benzoic acid
CID 43362532
3-(3-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499122
3-[2-(2,3-dihydro-1H-inden-2-ylsulfonylamino)ethyl]benzoic acid
CID 166224471
3-(2-benzamidoethyl)benzoic acid;ethane
CID 91475554
3-(3-methoxypropylsulfamoylmethyl)benzoic acid
CID 43362620

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]benzoic acid (CID 166224462) is 3-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]benzoic acid is Cc1ccccc1CS(=O)(=O)NCCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]benzoic acid?
The InChIKey is DJWZUJWXJUSURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-13-5-2-3-7-16(13)12-23(21,22)18-10-9-14-6-4-8-15(11-14)17(19)20/h2-8,11,18H,9-10,12H2,1H3,(H,19,20).
What are the key properties of 3-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]benzoic acid?
3-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]benzoic acid has a molecular weight of 333.41 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]benzoic acid is sourced from PubChem (CID 166224462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).