2-[(2-methylsulfonylphenyl)methylamino]-1,3-dihydroindene-2-carboxylic acid

C18H19NO4S — CID 141221672

IUPAC2-[(2-methylsulfonylphenyl)methylamino]-1,3-dihydroindene-2-carboxylic acid
SMILESCS(=O)(=O)c1ccccc1CNC1(C(=O)O)Cc2ccccc2C1
InChIInChI=1S/C18H19NO4S/c1-24(22,23)16-9-5-4-8-15(16)12-19-18(17(20)21)10-13-6-2-3-7-14(13)11-18/h2-9,19H,10-12H2,1H3,(H,20,21)
InChIKeyXGJSLBRPTDIKOF-UHFFFAOYSA-N
MW345.42 g/mol
LogP1.80
Rot. Bonds5

About 2-[(2-methylsulfonylphenyl)methylamino]-1,3-dihydroindene-2-carboxylic acid

2-[(2-methylsulfonylphenyl)methylamino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 141221672) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-[(2-methylsulfonylphenyl)methylamino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methylsulfonylphenyl)methylamino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID141221672
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name2-[(2-methylsulfonylphenyl)methylamino]-1,3-dihydroindene-2-carboxylic acid
SMILESCS(=O)(=O)c1ccccc1CNC1(C(=O)O)Cc2ccccc2C1
InChIInChI=1S/C18H19NO4S/c1-24(22,23)16-9-5-4-8-15(16)12-19-18(17(20)21)10-13-6-2-3-7-14(13)11-18/h2-9,19H,10-12H2,1H3,(H,20,21)
InChIKeyXGJSLBRPTDIKOF-UHFFFAOYSA-N
XLogP1.80
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylsulfonylphenyl)methylamino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[(2-methylsulfonylphenyl)methylamino]-1,3-dihydroindene-2-carboxylic acid (CID 141221672) is 2-[(2-methylsulfonylphenyl)methylamino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[(2-methylsulfonylphenyl)methylamino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[(2-methylsulfonylphenyl)methylamino]-1,3-dihydroindene-2-carboxylic acid is CS(=O)(=O)c1ccccc1CNC1(C(=O)O)Cc2ccccc2C1.
What is the InChIKey of 2-[(2-methylsulfonylphenyl)methylamino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is XGJSLBRPTDIKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-24(22,23)16-9-5-4-8-15(16)12-19-18(17(20)21)10-13-6-2-3-7-14(13)11-18/h2-9,19H,10-12H2,1H3,(H,20,21).
What are the key properties of 2-[(2-methylsulfonylphenyl)methylamino]-1,3-dihydroindene-2-carboxylic acid?
2-[(2-methylsulfonylphenyl)methylamino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 345.42 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylsulfonylphenyl)methylamino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 141221672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).