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

C18H19NO5S — CID 15078400

IUPAC2-[[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid
SMILESCc1ccc(S(=O)(=O)NC2Cc3ccc(OCC(=O)O)cc3C2)cc1
InChIInChI=1S/C18H19NO5S/c1-12-2-6-17(7-3-12)25(22,23)19-15-8-13-4-5-16(10-14(13)9-15)24-11-18(20)21/h2-7,10,15,19H,8-9,11H2,1H3,(H,20,21)
InChIKeyALJXRROBTCBIOU-UHFFFAOYSA-N
MW361.42 g/mol
LogP1.90
Rot. Bonds6

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

2-[[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid (PubChem CID 15078400) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-[[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid
PubChem CID15078400
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name2-[[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid
SMILESCc1ccc(S(=O)(=O)NC2Cc3ccc(OCC(=O)O)cc3C2)cc1
InChIInChI=1S/C18H19NO5S/c1-12-2-6-17(7-3-12)25(22,23)19-15-8-13-4-5-16(10-14(13)9-15)24-11-18(20)21/h2-7,10,15,19H,8-9,11H2,1H3,(H,20,21)
InChIKeyALJXRROBTCBIOU-UHFFFAOYSA-N
XLogP1.90
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]oxy]acetic acid?
The IUPAC name of 2-[[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid (CID 15078400) is 2-[[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid is Cc1ccc(S(=O)(=O)NC2Cc3ccc(OCC(=O)O)cc3C2)cc1.
What is the InChIKey of 2-[[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid?
The InChIKey is ALJXRROBTCBIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-12-2-6-17(7-3-12)25(22,23)19-15-8-13-4-5-16(10-14(13)9-15)24-11-18(20)21/h2-7,10,15,19H,8-9,11H2,1H3,(H,20,21).
What are the key properties of 2-[[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid?
2-[[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid has a molecular weight of 361.42 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid is sourced from PubChem (CID 15078400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).