methyl 2-[5-(benzenesulfonyl)-7,9-dimethyl-6H-phenanthridin-6-yl]acetate

C24H23NO4S — CID 102042186

IUPACmethyl 2-[5-(benzenesulfonyl)-7,9-dimethyl-6H-phenanthridin-6-yl]acetate
SMILESCOC(=O)CC1c2c(C)cc(C)cc2-c2ccccc2N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H23NO4S/c1-16-13-17(2)24-20(14-16)19-11-7-8-12-21(19)25(22(24)15-23(26)29-3)30(27,28)18-9-5-4-6-10-18/h4-14,22H,15H2,1-3H3
InChIKeyFIPMGDORVPROMK-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.78
Rot. Bonds4

About methyl 2-[5-(benzenesulfonyl)-7,9-dimethyl-6H-phenanthridin-6-yl]acetate

methyl 2-[5-(benzenesulfonyl)-7,9-dimethyl-6H-phenanthridin-6-yl]acetate (PubChem CID 102042186) has the molecular formula C24H23NO4S and a molecular weight of 421.52 g/mol. Its IUPAC name is methyl 2-[5-(benzenesulfonyl)-7,9-dimethyl-6H-phenanthridin-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(benzenesulfonyl)-7,9-dimethyl-6H-phenanthridin-6-yl]acetate
PubChem CID102042186
Molecular FormulaC24H23NO4S
Molecular Weight421.52 g/mol
Exact Mass421.13
IUPAC Namemethyl 2-[5-(benzenesulfonyl)-7,9-dimethyl-6H-phenanthridin-6-yl]acetate
SMILESCOC(=O)CC1c2c(C)cc(C)cc2-c2ccccc2N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H23NO4S/c1-16-13-17(2)24-20(14-16)19-11-7-8-12-21(19)25(22(24)15-23(26)29-3)30(27,28)18-9-5-4-6-10-18/h4-14,22H,15H2,1-3H3
InChIKeyFIPMGDORVPROMK-UHFFFAOYSA-N
XLogP4.78
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[7-methyl-5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 102042184
methyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 67435881
ethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 10717075
methyl 4-[3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indol-2-yl]butanoate
CID 11501904
methyl 2-[5-[2,4,6-tris(methylamino)phenyl]sulfonyl-6H-phenanthridin-6-yl]acetate
CID 174561457
diethyl (3R,9aR)-9-(benzenesulfonyl)-3-methoxy-3,9a-dihydropyridazino[3,4-b]indole-1,2-dicarboxylate
CID 15722933
4-[(6-ethyl-9-methyl-6H-phenanthridin-5-yl)sulfonyl]phenol
CID 11740455
ethyl (4S)-4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[3,2-c]quinoline-5-carboxylate
CID 139185272
1-[6-(4-methylphenyl)sulfonyl-5H-benzo[h][1,6]naphthyridin-5-yl]propan-2-one
CID 122399507
methyl 2-[4-(benzenesulfonyl)morpholin-2-yl]acetate
CID 79771144
2-[3-oxo-1-(2,4,6-trimethylphenyl)sulfonyl-2,4-dihydroquinoxalin-2-yl]-N-phenylacetamide
CID 22065072
methyl (3aS)-2-ethoxy-1-methyl-4-(4-methylphenyl)sulfonyl-3aH-cyclopenta[b]indole-3-carboxylate
CID 132552350

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(benzenesulfonyl)-7,9-dimethyl-6H-phenanthridin-6-yl]acetate?
The IUPAC name of methyl 2-[5-(benzenesulfonyl)-7,9-dimethyl-6H-phenanthridin-6-yl]acetate (CID 102042186) is methyl 2-[5-(benzenesulfonyl)-7,9-dimethyl-6H-phenanthridin-6-yl]acetate.
What is the SMILES notation for methyl 2-[5-(benzenesulfonyl)-7,9-dimethyl-6H-phenanthridin-6-yl]acetate?
The canonical SMILES for methyl 2-[5-(benzenesulfonyl)-7,9-dimethyl-6H-phenanthridin-6-yl]acetate is COC(=O)CC1c2c(C)cc(C)cc2-c2ccccc2N1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-[5-(benzenesulfonyl)-7,9-dimethyl-6H-phenanthridin-6-yl]acetate?
The InChIKey is FIPMGDORVPROMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4S/c1-16-13-17(2)24-20(14-16)19-11-7-8-12-21(19)25(22(24)15-23(26)29-3)30(27,28)18-9-5-4-6-10-18/h4-14,22H,15H2,1-3H3.
What are the key properties of methyl 2-[5-(benzenesulfonyl)-7,9-dimethyl-6H-phenanthridin-6-yl]acetate?
methyl 2-[5-(benzenesulfonyl)-7,9-dimethyl-6H-phenanthridin-6-yl]acetate has a molecular weight of 421.52 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(benzenesulfonyl)-7,9-dimethyl-6H-phenanthridin-6-yl]acetate is sourced from PubChem (CID 102042186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).