2-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetic acid

C18H19NO4S — CID 14071536

IUPAC2-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)NC2Cc3ccc(CC(=O)O)cc3C2)cc1
InChIInChI=1S/C18H19NO4S/c1-12-2-6-17(7-3-12)24(22,23)19-16-10-14-5-4-13(9-18(20)21)8-15(14)11-16/h2-8,16,19H,9-11H2,1H3,(H,20,21)
InChIKeyZHWRQOTUZLPQDR-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.07
Rot. Bonds5

About 2-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetic acid

2-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetic acid (PubChem CID 14071536) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetic acid
PubChem CID14071536
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name2-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)NC2Cc3ccc(CC(=O)O)cc3C2)cc1
InChIInChI=1S/C18H19NO4S/c1-12-2-6-17(7-3-12)24(22,23)19-16-10-14-5-4-13(9-18(20)21)8-15(14)11-16/h2-8,16,19H,9-11H2,1H3,(H,20,21)
InChIKeyZHWRQOTUZLPQDR-UHFFFAOYSA-N
XLogP2.07
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetic acid?
The IUPAC name of 2-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetic acid (CID 14071536) is 2-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetic acid is Cc1ccc(S(=O)(=O)NC2Cc3ccc(CC(=O)O)cc3C2)cc1.
What is the InChIKey of 2-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetic acid?
The InChIKey is ZHWRQOTUZLPQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-12-2-6-17(7-3-12)24(22,23)19-16-10-14-5-4-13(9-18(20)21)8-15(14)11-16/h2-8,16,19H,9-11H2,1H3,(H,20,21).
What are the key properties of 2-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetic acid?
2-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetic acid has a molecular weight of 345.42 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetic acid is sourced from PubChem (CID 14071536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).