ethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate

C24H23NO4S — CID 10717075

IUPACethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
SMILESCCOC(=O)CC1c2ccccc2-c2ccccc2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H23NO4S/c1-3-29-24(26)16-23-21-10-5-4-8-19(21)20-9-6-7-11-22(20)25(23)30(27,28)18-14-12-17(2)13-15-18/h4-15,23H,3,16H2,1-2H3
InChIKeyMEEITHARKHGMQW-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.87
Rot. Bonds5

About ethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate

ethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate (PubChem CID 10717075) has the molecular formula C24H23NO4S and a molecular weight of 421.52 g/mol. Its IUPAC name is ethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
PubChem CID10717075
Molecular FormulaC24H23NO4S
Molecular Weight421.52 g/mol
Exact Mass421.13
IUPAC Nameethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
SMILESCCOC(=O)CC1c2ccccc2-c2ccccc2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H23NO4S/c1-3-29-24(26)16-23-21-10-5-4-8-19(21)20-9-6-7-11-22(20)25(23)30(27,28)18-14-12-17(2)13-15-18/h4-15,23H,3,16H2,1-2H3
InChIKeyMEEITHARKHGMQW-UHFFFAOYSA-N
XLogP4.87
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate?
The IUPAC name of ethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate (CID 10717075) is ethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate?
The canonical SMILES for ethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate is CCOC(=O)CC1c2ccccc2-c2ccccc2N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate?
The InChIKey is MEEITHARKHGMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4S/c1-3-29-24(26)16-23-21-10-5-4-8-19(21)20-9-6-7-11-22(20)25(23)30(27,28)18-14-12-17(2)13-15-18/h4-15,23H,3,16H2,1-2H3.
What are the key properties of ethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate?
ethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate has a molecular weight of 421.52 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate is sourced from PubChem (CID 10717075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).