3-[2-(2,3-dihydro-1H-inden-2-ylsulfonylamino)ethyl]benzoic acid

C18H19NO4S — CID 166224471

IUPAC3-[2-(2,3-dihydro-1H-inden-2-ylsulfonylamino)ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCNS(=O)(=O)C2Cc3ccccc3C2)c1
InChIInChI=1S/C18H19NO4S/c20-18(21)16-7-3-4-13(10-16)8-9-19-24(22,23)17-11-14-5-1-2-6-15(14)12-17/h1-7,10,17,19H,8-9,11-12H2,(H,20,21)
InChIKeyYKHYJFHXFPLGTH-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.01
Rot. Bonds6

About 3-[2-(2,3-dihydro-1H-inden-2-ylsulfonylamino)ethyl]benzoic acid

3-[2-(2,3-dihydro-1H-inden-2-ylsulfonylamino)ethyl]benzoic acid (PubChem CID 166224471) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1H-inden-2-ylsulfonylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1H-inden-2-ylsulfonylamino)ethyl]benzoic acid
PubChem CID166224471
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name3-[2-(2,3-dihydro-1H-inden-2-ylsulfonylamino)ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCNS(=O)(=O)C2Cc3ccccc3C2)c1
InChIInChI=1S/C18H19NO4S/c20-18(21)16-7-3-4-13(10-16)8-9-19-24(22,23)17-11-14-5-1-2-6-15(14)12-17/h1-7,10,17,19H,8-9,11-12H2,(H,20,21)
InChIKeyYKHYJFHXFPLGTH-UHFFFAOYSA-N
XLogP2.01
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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3-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]benzoic acid
CID 103248031
3-(benzylsulfamoylmethyl)benzoic acid
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3-[2-(cycloheptanecarbonylamino)ethyl]benzoic acid
CID 63795982
3-[2-(cyclohexanecarbonylamino)ethyl]benzoic acid
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2-[2-(3-carboxyphenyl)ethyl]benzoic acid
CID 22404884
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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1H-inden-2-ylsulfonylamino)ethyl]benzoic acid?
The IUPAC name of 3-[2-(2,3-dihydro-1H-inden-2-ylsulfonylamino)ethyl]benzoic acid (CID 166224471) is 3-[2-(2,3-dihydro-1H-inden-2-ylsulfonylamino)ethyl]benzoic acid.
What is the SMILES notation for 3-[2-(2,3-dihydro-1H-inden-2-ylsulfonylamino)ethyl]benzoic acid?
The canonical SMILES for 3-[2-(2,3-dihydro-1H-inden-2-ylsulfonylamino)ethyl]benzoic acid is O=C(O)c1cccc(CCNS(=O)(=O)C2Cc3ccccc3C2)c1.
What is the InChIKey of 3-[2-(2,3-dihydro-1H-inden-2-ylsulfonylamino)ethyl]benzoic acid?
The InChIKey is YKHYJFHXFPLGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c20-18(21)16-7-3-4-13(10-16)8-9-19-24(22,23)17-11-14-5-1-2-6-15(14)12-17/h1-7,10,17,19H,8-9,11-12H2,(H,20,21).
What are the key properties of 3-[2-(2,3-dihydro-1H-inden-2-ylsulfonylamino)ethyl]benzoic acid?
3-[2-(2,3-dihydro-1H-inden-2-ylsulfonylamino)ethyl]benzoic acid has a molecular weight of 345.42 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1H-inden-2-ylsulfonylamino)ethyl]benzoic acid is sourced from PubChem (CID 166224471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).