2-chloro-9-methoxy-5-(4-methylphenyl)sulfonylphenanthridin-6-one

C21H16ClNO4S — CID 135058803

IUPAC2-chloro-9-methoxy-5-(4-methylphenyl)sulfonylphenanthridin-6-one
SMILESCOc1ccc2c(=O)n(S(=O)(=O)c3ccc(C)cc3)c3ccc(Cl)cc3c2c1
InChIInChI=1S/C21H16ClNO4S/c1-13-3-7-16(8-4-13)28(25,26)23-20-10-5-14(22)11-19(20)18-12-15(27-2)6-9-17(18)21(23)24/h3-12H,1-2H3
InChIKeyXMUYTNMIKJCFGO-UHFFFAOYSA-N
MW413.88 g/mol
LogP4.36
Rot. Bonds3

About 2-chloro-9-methoxy-5-(4-methylphenyl)sulfonylphenanthridin-6-one

2-chloro-9-methoxy-5-(4-methylphenyl)sulfonylphenanthridin-6-one (PubChem CID 135058803) has the molecular formula C21H16ClNO4S and a molecular weight of 413.88 g/mol. Its IUPAC name is 2-chloro-9-methoxy-5-(4-methylphenyl)sulfonylphenanthridin-6-one.

Molecular Properties

Compound Name2-chloro-9-methoxy-5-(4-methylphenyl)sulfonylphenanthridin-6-one
PubChem CID135058803
Molecular FormulaC21H16ClNO4S
Molecular Weight413.88 g/mol
Exact Mass413.05
IUPAC Name2-chloro-9-methoxy-5-(4-methylphenyl)sulfonylphenanthridin-6-one
SMILESCOc1ccc2c(=O)n(S(=O)(=O)c3ccc(C)cc3)c3ccc(Cl)cc3c2c1
InChIInChI=1S/C21H16ClNO4S/c1-13-3-7-16(8-4-13)28(25,26)23-20-10-5-14(22)11-19(20)18-12-15(27-2)6-9-17(18)21(23)24/h3-12H,1-2H3
InChIKeyXMUYTNMIKJCFGO-UHFFFAOYSA-N
XLogP4.36
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-chloro-9-methoxy-5-(4-methylphenyl)sulfonylphenanthridin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-methoxy-5-(4-methylphenyl)sulfonylphenanthridin-6-one?
The IUPAC name of 2-chloro-9-methoxy-5-(4-methylphenyl)sulfonylphenanthridin-6-one (CID 135058803) is 2-chloro-9-methoxy-5-(4-methylphenyl)sulfonylphenanthridin-6-one.
What is the SMILES notation for 2-chloro-9-methoxy-5-(4-methylphenyl)sulfonylphenanthridin-6-one?
The canonical SMILES for 2-chloro-9-methoxy-5-(4-methylphenyl)sulfonylphenanthridin-6-one is COc1ccc2c(=O)n(S(=O)(=O)c3ccc(C)cc3)c3ccc(Cl)cc3c2c1.
What is the InChIKey of 2-chloro-9-methoxy-5-(4-methylphenyl)sulfonylphenanthridin-6-one?
The InChIKey is XMUYTNMIKJCFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO4S/c1-13-3-7-16(8-4-13)28(25,26)23-20-10-5-14(22)11-19(20)18-12-15(27-2)6-9-17(18)21(23)24/h3-12H,1-2H3.
What are the key properties of 2-chloro-9-methoxy-5-(4-methylphenyl)sulfonylphenanthridin-6-one?
2-chloro-9-methoxy-5-(4-methylphenyl)sulfonylphenanthridin-6-one has a molecular weight of 413.88 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-methoxy-5-(4-methylphenyl)sulfonylphenanthridin-6-one is sourced from PubChem (CID 135058803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).