ethyl 2-acetamido-4-(4-methylphenyl)sulfonyl-1,3-dihydroindene-2-carboxylate

C21H23NO5S — CID 10644744

IUPACethyl 2-acetamido-4-(4-methylphenyl)sulfonyl-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(NC(C)=O)Cc2cccc(S(=O)(=O)c3ccc(C)cc3)c2C1
InChIInChI=1S/C21H23NO5S/c1-4-27-20(24)21(22-15(3)23)12-16-6-5-7-19(18(16)13-21)28(25,26)17-10-8-14(2)9-11-17/h5-11H,4,12-13H2,1-3H3,(H,22,23)
InChIKeyCMWAFZIYIYJAPT-UHFFFAOYSA-N
MW401.48 g/mol
LogP2.36
Rot. Bonds5

About ethyl 2-acetamido-4-(4-methylphenyl)sulfonyl-1,3-dihydroindene-2-carboxylate

ethyl 2-acetamido-4-(4-methylphenyl)sulfonyl-1,3-dihydroindene-2-carboxylate (PubChem CID 10644744) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is ethyl 2-acetamido-4-(4-methylphenyl)sulfonyl-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetamido-4-(4-methylphenyl)sulfonyl-1,3-dihydroindene-2-carboxylate
PubChem CID10644744
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Nameethyl 2-acetamido-4-(4-methylphenyl)sulfonyl-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(NC(C)=O)Cc2cccc(S(=O)(=O)c3ccc(C)cc3)c2C1
InChIInChI=1S/C21H23NO5S/c1-4-27-20(24)21(22-15(3)23)12-16-6-5-7-19(18(16)13-21)28(25,26)17-10-8-14(2)9-11-17/h5-11H,4,12-13H2,1-3H3,(H,22,23)
InChIKeyCMWAFZIYIYJAPT-UHFFFAOYSA-N
XLogP2.36
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-acetamido-4-(4-methylphenyl)sulfonyl-1,3-dihydroindene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-4-(4-methylphenyl)sulfonyl-1,3-dihydroindene-2-carboxylate?
The IUPAC name of ethyl 2-acetamido-4-(4-methylphenyl)sulfonyl-1,3-dihydroindene-2-carboxylate (CID 10644744) is ethyl 2-acetamido-4-(4-methylphenyl)sulfonyl-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl 2-acetamido-4-(4-methylphenyl)sulfonyl-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl 2-acetamido-4-(4-methylphenyl)sulfonyl-1,3-dihydroindene-2-carboxylate is CCOC(=O)C1(NC(C)=O)Cc2cccc(S(=O)(=O)c3ccc(C)cc3)c2C1.
What is the InChIKey of ethyl 2-acetamido-4-(4-methylphenyl)sulfonyl-1,3-dihydroindene-2-carboxylate?
The InChIKey is CMWAFZIYIYJAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-4-27-20(24)21(22-15(3)23)12-16-6-5-7-19(18(16)13-21)28(25,26)17-10-8-14(2)9-11-17/h5-11H,4,12-13H2,1-3H3,(H,22,23).
What are the key properties of ethyl 2-acetamido-4-(4-methylphenyl)sulfonyl-1,3-dihydroindene-2-carboxylate?
ethyl 2-acetamido-4-(4-methylphenyl)sulfonyl-1,3-dihydroindene-2-carboxylate has a molecular weight of 401.48 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-4-(4-methylphenyl)sulfonyl-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 10644744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).