ethyl 4-[3-(methanesulfonamido)phenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate

C22H23NO5S — CID 5222874

IUPACethyl 4-[3-(methanesulfonamido)phenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)CC1c1ccccc1
InChIInChI=1S/C22H23NO5S/c1-3-28-22(25)21-19(15-8-5-4-6-9-15)13-17(14-20(21)24)16-10-7-11-18(12-16)23-29(2,26)27/h4-12,14,19,21,23H,3,13H2,1-2H3
InChIKeyJWLSCWOLRSQPEN-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.38
Rot. Bonds6

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

ethyl 4-[3-(methanesulfonamido)phenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate (PubChem CID 5222874) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is ethyl 4-[3-(methanesulfonamido)phenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(methanesulfonamido)phenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
PubChem CID5222874
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Nameethyl 4-[3-(methanesulfonamido)phenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)CC1c1ccccc1
InChIInChI=1S/C22H23NO5S/c1-3-28-22(25)21-19(15-8-5-4-6-9-15)13-17(14-20(21)24)16-10-7-11-18(12-16)23-29(2,26)27/h4-12,14,19,21,23H,3,13H2,1-2H3
InChIKeyJWLSCWOLRSQPEN-UHFFFAOYSA-N
XLogP3.38
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.38
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]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-[3-(methanesulfonamido)phenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate (CID 5222874) is ethyl 4-[3-(methanesulfonamido)phenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(methanesulfonamido)phenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(methanesulfonamido)phenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)CC1c1ccccc1.
What is the InChIKey of ethyl 4-[3-(methanesulfonamido)phenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The InChIKey is JWLSCWOLRSQPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-3-28-22(25)21-19(15-8-5-4-6-9-15)13-17(14-20(21)24)16-10-7-11-18(12-16)23-29(2,26)27/h4-12,14,19,21,23H,3,13H2,1-2H3.
What are the key properties of ethyl 4-[3-(methanesulfonamido)phenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
ethyl 4-[3-(methanesulfonamido)phenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 3.38, 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]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 5222874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).