(2-methylquinolin-8-yl) 4-[(4-methylphenyl)sulfonylmethyl]benzoate

C25H21NO4S — CID 126183233

IUPAC(2-methylquinolin-8-yl) 4-[(4-methylphenyl)sulfonylmethyl]benzoate
SMILESCc1ccc(S(=O)(=O)Cc2ccc(C(=O)Oc3cccc4ccc(C)nc34)cc2)cc1
InChIInChI=1S/C25H21NO4S/c1-17-6-14-22(15-7-17)31(28,29)16-19-9-12-21(13-10-19)25(27)30-23-5-3-4-20-11-8-18(2)26-24(20)23/h3-15H,16H2,1-2H3
InChIKeyCGBNFHFQPCYWQW-UHFFFAOYSA-N
MW431.51 g/mol
LogP5.04
Rot. Bonds5

About (2-methylquinolin-8-yl) 4-[(4-methylphenyl)sulfonylmethyl]benzoate

(2-methylquinolin-8-yl) 4-[(4-methylphenyl)sulfonylmethyl]benzoate (PubChem CID 126183233) has the molecular formula C25H21NO4S and a molecular weight of 431.51 g/mol. Its IUPAC name is (2-methylquinolin-8-yl) 4-[(4-methylphenyl)sulfonylmethyl]benzoate.

Molecular Properties

Compound Name(2-methylquinolin-8-yl) 4-[(4-methylphenyl)sulfonylmethyl]benzoate
PubChem CID126183233
Molecular FormulaC25H21NO4S
Molecular Weight431.51 g/mol
Exact Mass431.12
IUPAC Name(2-methylquinolin-8-yl) 4-[(4-methylphenyl)sulfonylmethyl]benzoate
SMILESCc1ccc(S(=O)(=O)Cc2ccc(C(=O)Oc3cccc4ccc(C)nc34)cc2)cc1
InChIInChI=1S/C25H21NO4S/c1-17-6-14-22(15-7-17)31(28,29)16-19-9-12-21(13-10-19)25(27)30-23-5-3-4-20-11-8-18(2)26-24(20)23/h3-15H,16H2,1-2H3
InChIKeyCGBNFHFQPCYWQW-UHFFFAOYSA-N
XLogP5.04
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methylquinolin-8-yl) 4-[(4-methylphenyl)sulfonylmethyl]benzoate?
The IUPAC name of (2-methylquinolin-8-yl) 4-[(4-methylphenyl)sulfonylmethyl]benzoate (CID 126183233) is (2-methylquinolin-8-yl) 4-[(4-methylphenyl)sulfonylmethyl]benzoate.
What is the SMILES notation for (2-methylquinolin-8-yl) 4-[(4-methylphenyl)sulfonylmethyl]benzoate?
The canonical SMILES for (2-methylquinolin-8-yl) 4-[(4-methylphenyl)sulfonylmethyl]benzoate is Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)Oc3cccc4ccc(C)nc34)cc2)cc1.
What is the InChIKey of (2-methylquinolin-8-yl) 4-[(4-methylphenyl)sulfonylmethyl]benzoate?
The InChIKey is CGBNFHFQPCYWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4S/c1-17-6-14-22(15-7-17)31(28,29)16-19-9-12-21(13-10-19)25(27)30-23-5-3-4-20-11-8-18(2)26-24(20)23/h3-15H,16H2,1-2H3.
What are the key properties of (2-methylquinolin-8-yl) 4-[(4-methylphenyl)sulfonylmethyl]benzoate?
(2-methylquinolin-8-yl) 4-[(4-methylphenyl)sulfonylmethyl]benzoate has a molecular weight of 431.51 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylquinolin-8-yl) 4-[(4-methylphenyl)sulfonylmethyl]benzoate is sourced from PubChem (CID 126183233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).