ethyl 4-[3-(methanesulfonamido)phenyl]-6-(2-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate

C23H25NO5S — CID 3980486

IUPACethyl 4-[3-(methanesulfonamido)phenyl]-6-(2-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)CC1c1ccccc1C
InChIInChI=1S/C23H25NO5S/c1-4-29-23(26)22-20(19-11-6-5-8-15(19)2)13-17(14-21(22)25)16-9-7-10-18(12-16)24-30(3,27)28/h5-12,14,20,22,24H,4,13H2,1-3H3
InChIKeyQMJASJYDXSDPTM-UHFFFAOYSA-N
MW427.52 g/mol
LogP3.69
Rot. Bonds6

About ethyl 4-[3-(methanesulfonamido)phenyl]-6-(2-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate

ethyl 4-[3-(methanesulfonamido)phenyl]-6-(2-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 3980486) has the molecular formula C23H25NO5S and a molecular weight of 427.52 g/mol. Its IUPAC name is ethyl 4-[3-(methanesulfonamido)phenyl]-6-(2-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(methanesulfonamido)phenyl]-6-(2-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID3980486
Molecular FormulaC23H25NO5S
Molecular Weight427.52 g/mol
Exact Mass427.15
IUPAC Nameethyl 4-[3-(methanesulfonamido)phenyl]-6-(2-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)CC1c1ccccc1C
InChIInChI=1S/C23H25NO5S/c1-4-29-23(26)22-20(19-11-6-5-8-15(19)2)13-17(14-21(22)25)16-9-7-10-18(12-16)24-30(3,27)28/h5-12,14,20,22,24H,4,13H2,1-3H3
InChIKeyQMJASJYDXSDPTM-UHFFFAOYSA-N
XLogP3.69
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(methanesulfonamido)phenyl]-6-(2-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-[3-(methanesulfonamido)phenyl]-6-(2-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate (CID 3980486) is ethyl 4-[3-(methanesulfonamido)phenyl]-6-(2-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(methanesulfonamido)phenyl]-6-(2-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(methanesulfonamido)phenyl]-6-(2-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)CC1c1ccccc1C.
What is the InChIKey of ethyl 4-[3-(methanesulfonamido)phenyl]-6-(2-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is QMJASJYDXSDPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5S/c1-4-29-23(26)22-20(19-11-6-5-8-15(19)2)13-17(14-21(22)25)16-9-7-10-18(12-16)24-30(3,27)28/h5-12,14,20,22,24H,4,13H2,1-3H3.
What are the key properties of ethyl 4-[3-(methanesulfonamido)phenyl]-6-(2-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 4-[3-(methanesulfonamido)phenyl]-6-(2-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 427.52 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(methanesulfonamido)phenyl]-6-(2-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 3980486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).