phenanthridin-6-ylmethyl 2-[methyl(methylsulfonyl)amino]benzoate

C23H20N2O4S — CID 24615652

IUPACphenanthridin-6-ylmethyl 2-[methyl(methylsulfonyl)amino]benzoate
SMILESCN(c1ccccc1C(=O)OCc1nc2ccccc2c2ccccc12)S(C)(=O)=O
InChIInChI=1S/C23H20N2O4S/c1-25(30(2,27)28)22-14-8-6-12-19(22)23(26)29-15-21-18-11-4-3-9-16(18)17-10-5-7-13-20(17)24-21/h3-14H,15H2,1-2H3
InChIKeyZCGJVCWMYPTHNT-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.14
Rot. Bonds5

About phenanthridin-6-ylmethyl 2-[methyl(methylsulfonyl)amino]benzoate

phenanthridin-6-ylmethyl 2-[methyl(methylsulfonyl)amino]benzoate (PubChem CID 24615652) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is phenanthridin-6-ylmethyl 2-[methyl(methylsulfonyl)amino]benzoate.

Molecular Properties

Compound Namephenanthridin-6-ylmethyl 2-[methyl(methylsulfonyl)amino]benzoate
PubChem CID24615652
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Namephenanthridin-6-ylmethyl 2-[methyl(methylsulfonyl)amino]benzoate
SMILESCN(c1ccccc1C(=O)OCc1nc2ccccc2c2ccccc12)S(C)(=O)=O
InChIInChI=1S/C23H20N2O4S/c1-25(30(2,27)28)22-14-8-6-12-19(22)23(26)29-15-21-18-11-4-3-9-16(18)17-10-5-7-13-20(17)24-21/h3-14H,15H2,1-2H3
InChIKeyZCGJVCWMYPTHNT-UHFFFAOYSA-N
XLogP4.14
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.14
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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Frequently Asked Questions

What is the IUPAC name of phenanthridin-6-ylmethyl 2-[methyl(methylsulfonyl)amino]benzoate?
The IUPAC name of phenanthridin-6-ylmethyl 2-[methyl(methylsulfonyl)amino]benzoate (CID 24615652) is phenanthridin-6-ylmethyl 2-[methyl(methylsulfonyl)amino]benzoate.
What is the SMILES notation for phenanthridin-6-ylmethyl 2-[methyl(methylsulfonyl)amino]benzoate?
The canonical SMILES for phenanthridin-6-ylmethyl 2-[methyl(methylsulfonyl)amino]benzoate is CN(c1ccccc1C(=O)OCc1nc2ccccc2c2ccccc12)S(C)(=O)=O.
What is the InChIKey of phenanthridin-6-ylmethyl 2-[methyl(methylsulfonyl)amino]benzoate?
The InChIKey is ZCGJVCWMYPTHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-25(30(2,27)28)22-14-8-6-12-19(22)23(26)29-15-21-18-11-4-3-9-16(18)17-10-5-7-13-20(17)24-21/h3-14H,15H2,1-2H3.
What are the key properties of phenanthridin-6-ylmethyl 2-[methyl(methylsulfonyl)amino]benzoate?
phenanthridin-6-ylmethyl 2-[methyl(methylsulfonyl)amino]benzoate has a molecular weight of 420.49 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenanthridin-6-ylmethyl 2-[methyl(methylsulfonyl)amino]benzoate is sourced from PubChem (CID 24615652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).