2-[2-methyl-4-(naphthalen-2-ylsulfonylamino)-3H-inden-1-yl]acetic acid

C22H19NO4S — CID 25135667

IUPAC2-[2-methyl-4-(naphthalen-2-ylsulfonylamino)-3H-inden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cccc(NS(=O)(=O)c3ccc4ccccc4c3)c2C1
InChIInChI=1S/C22H19NO4S/c1-14-11-20-18(19(14)13-22(24)25)7-4-8-21(20)23-28(26,27)17-10-9-15-5-2-3-6-16(15)12-17/h2-10,12,23H,11,13H2,1H3,(H,24,25)
InChIKeyBYZKKRVVLQXQBR-UHFFFAOYSA-N
MW393.46 g/mol
LogP4.44
Rot. Bonds5

About 2-[2-methyl-4-(naphthalen-2-ylsulfonylamino)-3H-inden-1-yl]acetic acid

2-[2-methyl-4-(naphthalen-2-ylsulfonylamino)-3H-inden-1-yl]acetic acid (PubChem CID 25135667) has the molecular formula C22H19NO4S and a molecular weight of 393.46 g/mol. Its IUPAC name is 2-[2-methyl-4-(naphthalen-2-ylsulfonylamino)-3H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-(naphthalen-2-ylsulfonylamino)-3H-inden-1-yl]acetic acid
PubChem CID25135667
Molecular FormulaC22H19NO4S
Molecular Weight393.46 g/mol
Exact Mass393.10
IUPAC Name2-[2-methyl-4-(naphthalen-2-ylsulfonylamino)-3H-inden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cccc(NS(=O)(=O)c3ccc4ccccc4c3)c2C1
InChIInChI=1S/C22H19NO4S/c1-14-11-20-18(19(14)13-22(24)25)7-4-8-21(20)23-28(26,27)17-10-9-15-5-2-3-6-16(15)12-17/h2-10,12,23H,11,13H2,1H3,(H,24,25)
InChIKeyBYZKKRVVLQXQBR-UHFFFAOYSA-N
XLogP4.44
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-(naphthalen-2-ylsulfonylamino)-3H-inden-1-yl]acetic acid?
The IUPAC name of 2-[2-methyl-4-(naphthalen-2-ylsulfonylamino)-3H-inden-1-yl]acetic acid (CID 25135667) is 2-[2-methyl-4-(naphthalen-2-ylsulfonylamino)-3H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-(naphthalen-2-ylsulfonylamino)-3H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-4-(naphthalen-2-ylsulfonylamino)-3H-inden-1-yl]acetic acid is CC1=C(CC(=O)O)c2cccc(NS(=O)(=O)c3ccc4ccccc4c3)c2C1.
What is the InChIKey of 2-[2-methyl-4-(naphthalen-2-ylsulfonylamino)-3H-inden-1-yl]acetic acid?
The InChIKey is BYZKKRVVLQXQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4S/c1-14-11-20-18(19(14)13-22(24)25)7-4-8-21(20)23-28(26,27)17-10-9-15-5-2-3-6-16(15)12-17/h2-10,12,23H,11,13H2,1H3,(H,24,25).
What are the key properties of 2-[2-methyl-4-(naphthalen-2-ylsulfonylamino)-3H-inden-1-yl]acetic acid?
2-[2-methyl-4-(naphthalen-2-ylsulfonylamino)-3H-inden-1-yl]acetic acid has a molecular weight of 393.46 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-(naphthalen-2-ylsulfonylamino)-3H-inden-1-yl]acetic acid is sourced from PubChem (CID 25135667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).