ethyl 1-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-4-carboxylate

C23H23NO4S — CID 132607768

IUPACethyl 1-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-4-carboxylate
SMILESCCOC(=O)c1c2c(cc3ccccc13)C(C)N(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C23H23NO4S/c1-4-28-23(25)22-19-8-6-5-7-17(19)13-20-16(3)24(14-21(20)22)29(26,27)18-11-9-15(2)10-12-18/h5-13,16H,4,14H2,1-3H3
InChIKeyAEQPFKPRJDVKTI-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.59
Rot. Bonds4

About ethyl 1-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-4-carboxylate

ethyl 1-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-4-carboxylate (PubChem CID 132607768) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is ethyl 1-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-4-carboxylate
PubChem CID132607768
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Nameethyl 1-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-4-carboxylate
SMILESCCOC(=O)c1c2c(cc3ccccc13)C(C)N(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C23H23NO4S/c1-4-28-23(25)22-19-8-6-5-7-17(19)13-20-16(3)24(14-21(20)22)29(26,27)18-11-9-15(2)10-12-18/h5-13,16H,4,14H2,1-3H3
InChIKeyAEQPFKPRJDVKTI-UHFFFAOYSA-N
XLogP4.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R)-1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate
CID 177480854
ethyl (2R,5S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate
CID 134976530
[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate
CID 11739039
ethyl 4-benzyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate
CID 162412511
ethyl 6-methyl-11-(4-methylphenyl)sulfonylbenzo[a]carbazole-5-carboxylate
CID 132598521
ethyl 1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 10851265
ethyl 4-[(4-methylphenyl)methyl]naphthalene-2-carboxylate
CID 135069331
ethyl 2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 10811049
ethyl 1-(4-methylphenyl)sulfonyl-2-propyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 101242785
4-iodo-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole
CID 102187535
ethyl 2-(4-methylphenyl)sulfonyl-7-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 10917091
ethyl 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 1460101

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-4-carboxylate (CID 132607768) is ethyl 1-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-4-carboxylate is CCOC(=O)c1c2c(cc3ccccc13)C(C)N(S(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of ethyl 1-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-4-carboxylate?
The InChIKey is AEQPFKPRJDVKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-4-28-23(25)22-19-8-6-5-7-17(19)13-20-16(3)24(14-21(20)22)29(26,27)18-11-9-15(2)10-12-18/h5-13,16H,4,14H2,1-3H3.
What are the key properties of ethyl 1-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-4-carboxylate?
ethyl 1-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-4-carboxylate has a molecular weight of 409.51 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-4-carboxylate is sourced from PubChem (CID 132607768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).