methyl 7-chloro-3-[[4-(methylsulfamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate

C25H21ClN2O5S — CID 59846267

IUPACmethyl 7-chloro-3-[[4-(methylsulfamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCNS(=O)(=O)c1ccc(Cc2c(C(=O)OC)n(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C25H21ClN2O5S/c1-27-34(31,32)19-11-8-16(9-12-19)14-21-23(25(30)33-2)28(18-6-4-3-5-7-18)22-15-17(26)10-13-20(22)24(21)29/h3-13,15,27H,14H2,1-2H3
InChIKeyQHGCJZAERWMAPE-UHFFFAOYSA-N
MW496.97 g/mol
LogP3.93
Rot. Bonds6

About methyl 7-chloro-3-[[4-(methylsulfamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate

methyl 7-chloro-3-[[4-(methylsulfamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate (PubChem CID 59846267) has the molecular formula C25H21ClN2O5S and a molecular weight of 496.97 g/mol. Its IUPAC name is methyl 7-chloro-3-[[4-(methylsulfamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-3-[[4-(methylsulfamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
PubChem CID59846267
Molecular FormulaC25H21ClN2O5S
Molecular Weight496.97 g/mol
Exact Mass496.09
IUPAC Namemethyl 7-chloro-3-[[4-(methylsulfamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCNS(=O)(=O)c1ccc(Cc2c(C(=O)OC)n(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C25H21ClN2O5S/c1-27-34(31,32)19-11-8-16(9-12-19)14-21-23(25(30)33-2)28(18-6-4-3-5-7-18)22-15-17(26)10-13-20(22)24(21)29/h3-13,15,27H,14H2,1-2H3
InChIKeyQHGCJZAERWMAPE-UHFFFAOYSA-N
XLogP3.93
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-3-[[4-(methylsulfamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The IUPAC name of methyl 7-chloro-3-[[4-(methylsulfamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate (CID 59846267) is methyl 7-chloro-3-[[4-(methylsulfamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-chloro-3-[[4-(methylsulfamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The canonical SMILES for methyl 7-chloro-3-[[4-(methylsulfamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate is CNS(=O)(=O)c1ccc(Cc2c(C(=O)OC)n(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1.
What is the InChIKey of methyl 7-chloro-3-[[4-(methylsulfamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The InChIKey is QHGCJZAERWMAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O5S/c1-27-34(31,32)19-11-8-16(9-12-19)14-21-23(25(30)33-2)28(18-6-4-3-5-7-18)22-15-17(26)10-13-20(22)24(21)29/h3-13,15,27H,14H2,1-2H3.
What are the key properties of methyl 7-chloro-3-[[4-(methylsulfamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
methyl 7-chloro-3-[[4-(methylsulfamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate has a molecular weight of 496.97 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-3-[[4-(methylsulfamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate is sourced from PubChem (CID 59846267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).