2-[2-methyl-6-(naphthalen-1-ylsulfamoyl)-3H-inden-1-yl]acetic acid

C22H19NO4S — CID 25208877

IUPAC2-[2-methyl-6-(naphthalen-1-ylsulfamoyl)-3H-inden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cc(S(=O)(=O)Nc3cccc4ccccc34)ccc2C1
InChIInChI=1S/C22H19NO4S/c1-14-11-16-9-10-17(12-20(16)19(14)13-22(24)25)28(26,27)23-21-8-4-6-15-5-2-3-7-18(15)21/h2-10,12,23H,11,13H2,1H3,(H,24,25)
InChIKeyXUMAVOOTQPCOMZ-UHFFFAOYSA-N
MW393.46 g/mol
LogP4.44
Rot. Bonds5

About 2-[2-methyl-6-(naphthalen-1-ylsulfamoyl)-3H-inden-1-yl]acetic acid

2-[2-methyl-6-(naphthalen-1-ylsulfamoyl)-3H-inden-1-yl]acetic acid (PubChem CID 25208877) has the molecular formula C22H19NO4S and a molecular weight of 393.46 g/mol. Its IUPAC name is 2-[2-methyl-6-(naphthalen-1-ylsulfamoyl)-3H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-6-(naphthalen-1-ylsulfamoyl)-3H-inden-1-yl]acetic acid
PubChem CID25208877
Molecular FormulaC22H19NO4S
Molecular Weight393.46 g/mol
Exact Mass393.10
IUPAC Name2-[2-methyl-6-(naphthalen-1-ylsulfamoyl)-3H-inden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cc(S(=O)(=O)Nc3cccc4ccccc34)ccc2C1
InChIInChI=1S/C22H19NO4S/c1-14-11-16-9-10-17(12-20(16)19(14)13-22(24)25)28(26,27)23-21-8-4-6-15-5-2-3-7-18(15)21/h2-10,12,23H,11,13H2,1H3,(H,24,25)
InChIKeyXUMAVOOTQPCOMZ-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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Related Compounds

2-((2-Naphthalenylsulfonyl)amino)benzoic acid
CID 4798771
Dansyl-L-phenylalanine
CID 13734199
3-[(1-Naphthalenylamino)sulfonyl]benzoic acid
CID 1652712
2-[6-Fluoro-3-methyl-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]naphthalen-2-yl]acetic acid
CID 71711443
2-[4-(Naphthalene-2-sulfonamido)phenyl]acetic acid
CID 2412067
4-Methyl-3-(naphthalen-2-ylsulfonylamino)benzoic acid
CID 2451680
4-[2-[2-(Naphthalen-2-ylsulfonylamino)phenyl]ethyl]benzoic acid
CID 11568190
2-Methyl-6-(naphthalen-2-ylsulfonylamino)benzoic acid
CID 60320068
3-[2-[2-(Naphthalen-2-ylsulfonylamino)phenyl]ethyl]benzoic acid
CID 68689484
US10874634, Cmpd No. 09
CID 142373055
US10874634, Cmpd No. 17
CID 149362087
3-[(E)-2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethenyl]benzoic acid
CID 171344459

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-6-(naphthalen-1-ylsulfamoyl)-3H-inden-1-yl]acetic acid?
The IUPAC name of 2-[2-methyl-6-(naphthalen-1-ylsulfamoyl)-3H-inden-1-yl]acetic acid (CID 25208877) is 2-[2-methyl-6-(naphthalen-1-ylsulfamoyl)-3H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-6-(naphthalen-1-ylsulfamoyl)-3H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-6-(naphthalen-1-ylsulfamoyl)-3H-inden-1-yl]acetic acid is CC1=C(CC(=O)O)c2cc(S(=O)(=O)Nc3cccc4ccccc34)ccc2C1.
What is the InChIKey of 2-[2-methyl-6-(naphthalen-1-ylsulfamoyl)-3H-inden-1-yl]acetic acid?
The InChIKey is XUMAVOOTQPCOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4S/c1-14-11-16-9-10-17(12-20(16)19(14)13-22(24)25)28(26,27)23-21-8-4-6-15-5-2-3-7-18(15)21/h2-10,12,23H,11,13H2,1H3,(H,24,25).
What are the key properties of 2-[2-methyl-6-(naphthalen-1-ylsulfamoyl)-3H-inden-1-yl]acetic acid?
2-[2-methyl-6-(naphthalen-1-ylsulfamoyl)-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-6-(naphthalen-1-ylsulfamoyl)-3H-inden-1-yl]acetic acid is sourced from PubChem (CID 25208877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).