ethyl 2-[8-fluoro-2-methyl-5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate

C25H24FNO4S — CID 139253987

IUPACethyl 2-[8-fluoro-2-methyl-5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
SMILESCCOC(=O)CC1c2cc(F)ccc2-c2cc(C)ccc2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H24FNO4S/c1-4-31-25(28)15-24-22-14-18(26)8-11-20(22)21-13-17(3)7-12-23(21)27(24)32(29,30)19-9-5-16(2)6-10-19/h5-14,24H,4,15H2,1-3H3
InChIKeyMDTGEDLGQSGWHM-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.31
Rot. Bonds5

About ethyl 2-[8-fluoro-2-methyl-5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate

ethyl 2-[8-fluoro-2-methyl-5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate (PubChem CID 139253987) has the molecular formula C25H24FNO4S and a molecular weight of 453.54 g/mol. Its IUPAC name is ethyl 2-[8-fluoro-2-methyl-5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[8-fluoro-2-methyl-5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
PubChem CID139253987
Molecular FormulaC25H24FNO4S
Molecular Weight453.54 g/mol
Exact Mass453.14
IUPAC Nameethyl 2-[8-fluoro-2-methyl-5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
SMILESCCOC(=O)CC1c2cc(F)ccc2-c2cc(C)ccc2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H24FNO4S/c1-4-31-25(28)15-24-22-14-18(26)8-11-20(22)21-13-17(3)7-12-23(21)27(24)32(29,30)19-9-5-16(2)6-10-19/h5-14,24H,4,15H2,1-3H3
InChIKeyMDTGEDLGQSGWHM-UHFFFAOYSA-N
XLogP5.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[8-fluoro-2-methyl-5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate?
The IUPAC name of ethyl 2-[8-fluoro-2-methyl-5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate (CID 139253987) is ethyl 2-[8-fluoro-2-methyl-5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[8-fluoro-2-methyl-5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate?
The canonical SMILES for ethyl 2-[8-fluoro-2-methyl-5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate is CCOC(=O)CC1c2cc(F)ccc2-c2cc(C)ccc2N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[8-fluoro-2-methyl-5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate?
The InChIKey is MDTGEDLGQSGWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO4S/c1-4-31-25(28)15-24-22-14-18(26)8-11-20(22)21-13-17(3)7-12-23(21)27(24)32(29,30)19-9-5-16(2)6-10-19/h5-14,24H,4,15H2,1-3H3.
What are the key properties of ethyl 2-[8-fluoro-2-methyl-5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate?
ethyl 2-[8-fluoro-2-methyl-5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate has a molecular weight of 453.54 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[8-fluoro-2-methyl-5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate is sourced from PubChem (CID 139253987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).