phenanthridin-6-ylmethyl 3-(4-methylphenyl)sulfonylpropanoate

C24H21NO4S — CID 8934374

IUPACphenanthridin-6-ylmethyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCc2nc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C24H21NO4S/c1-17-10-12-18(13-11-17)30(27,28)15-14-24(26)29-16-23-21-8-3-2-6-19(21)20-7-4-5-9-22(20)25-23/h2-13H,14-16H2,1H3
InChIKeyBBAWSEUTWXMDOT-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.60
Rot. Bonds6

About phenanthridin-6-ylmethyl 3-(4-methylphenyl)sulfonylpropanoate

phenanthridin-6-ylmethyl 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 8934374) has the molecular formula C24H21NO4S and a molecular weight of 419.50 g/mol. Its IUPAC name is phenanthridin-6-ylmethyl 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Namephenanthridin-6-ylmethyl 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID8934374
Molecular FormulaC24H21NO4S
Molecular Weight419.50 g/mol
Exact Mass419.12
IUPAC Namephenanthridin-6-ylmethyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCc2nc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C24H21NO4S/c1-17-10-12-18(13-11-17)30(27,28)15-14-24(26)29-16-23-21-8-3-2-6-19(21)20-7-4-5-9-22(20)25-23/h2-13H,14-16H2,1H3
InChIKeyBBAWSEUTWXMDOT-UHFFFAOYSA-N
XLogP4.60
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55303928
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168537
[2-(N-ethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 40781183
[4-(trifluoromethyl)phenyl]methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55443512
naphthalen-1-ylmethyl 3-(4-fluorophenyl)sulfonylpropanoate
CID 7624005
[2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 55303965
1-(4-methylphenyl)-2-phenanthridin-6-ylethanone
CID 11616575
[(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168654
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 7168699
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 2558778
3-cyanopropyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55355113
phenanthridin-6-ylmethyl 2-[methyl(methylsulfonyl)amino]benzoate
CID 24615652

Frequently Asked Questions

What is the IUPAC name of phenanthridin-6-ylmethyl 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of phenanthridin-6-ylmethyl 3-(4-methylphenyl)sulfonylpropanoate (CID 8934374) is phenanthridin-6-ylmethyl 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for phenanthridin-6-ylmethyl 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for phenanthridin-6-ylmethyl 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCc2nc3ccccc3c3ccccc23)cc1.
What is the InChIKey of phenanthridin-6-ylmethyl 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is BBAWSEUTWXMDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4S/c1-17-10-12-18(13-11-17)30(27,28)15-14-24(26)29-16-23-21-8-3-2-6-19(21)20-7-4-5-9-22(20)25-23/h2-13H,14-16H2,1H3.
What are the key properties of phenanthridin-6-ylmethyl 3-(4-methylphenyl)sulfonylpropanoate?
phenanthridin-6-ylmethyl 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 419.50 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenanthridin-6-ylmethyl 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 8934374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).