methyl 7-chloro-4-oxo-1-phenyl-3-[[(4-sulfamoylbenzoyl)amino]methyl]quinoline-2-carboxylate

C25H20ClN3O6S — CID 71208509

IUPACmethyl 7-chloro-4-oxo-1-phenyl-3-[[(4-sulfamoylbenzoyl)amino]methyl]quinoline-2-carboxylate
SMILESCOC(=O)c1c(CNC(=O)c2ccc(S(N)(=O)=O)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C25H20ClN3O6S/c1-35-25(32)22-20(14-28-24(31)15-7-10-18(11-8-15)36(27,33)34)23(30)19-12-9-16(26)13-21(19)29(22)17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,28,31)(H2,27,33,34)
InChIKeyKDRBHCBJKKMCCP-UHFFFAOYSA-N
MW525.97 g/mol
LogP3.01
Rot. Bonds6

About methyl 7-chloro-4-oxo-1-phenyl-3-[[(4-sulfamoylbenzoyl)amino]methyl]quinoline-2-carboxylate

methyl 7-chloro-4-oxo-1-phenyl-3-[[(4-sulfamoylbenzoyl)amino]methyl]quinoline-2-carboxylate (PubChem CID 71208509) has the molecular formula C25H20ClN3O6S and a molecular weight of 525.97 g/mol. Its IUPAC name is methyl 7-chloro-4-oxo-1-phenyl-3-[[(4-sulfamoylbenzoyl)amino]methyl]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-4-oxo-1-phenyl-3-[[(4-sulfamoylbenzoyl)amino]methyl]quinoline-2-carboxylate
PubChem CID71208509
Molecular FormulaC25H20ClN3O6S
Molecular Weight525.97 g/mol
Exact Mass525.08
IUPAC Namemethyl 7-chloro-4-oxo-1-phenyl-3-[[(4-sulfamoylbenzoyl)amino]methyl]quinoline-2-carboxylate
SMILESCOC(=O)c1c(CNC(=O)c2ccc(S(N)(=O)=O)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C25H20ClN3O6S/c1-35-25(32)22-20(14-28-24(31)15-7-10-18(11-8-15)36(27,33)34)23(30)19-12-9-16(26)13-21(19)29(22)17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,28,31)(H2,27,33,34)
InChIKeyKDRBHCBJKKMCCP-UHFFFAOYSA-N
XLogP3.01
TPSA137.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.97
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-4-oxo-1-phenyl-3-[[(4-sulfamoylbenzoyl)amino]methyl]quinoline-2-carboxylate?
The IUPAC name of methyl 7-chloro-4-oxo-1-phenyl-3-[[(4-sulfamoylbenzoyl)amino]methyl]quinoline-2-carboxylate (CID 71208509) is methyl 7-chloro-4-oxo-1-phenyl-3-[[(4-sulfamoylbenzoyl)amino]methyl]quinoline-2-carboxylate.
What is the SMILES notation for methyl 7-chloro-4-oxo-1-phenyl-3-[[(4-sulfamoylbenzoyl)amino]methyl]quinoline-2-carboxylate?
The canonical SMILES for methyl 7-chloro-4-oxo-1-phenyl-3-[[(4-sulfamoylbenzoyl)amino]methyl]quinoline-2-carboxylate is COC(=O)c1c(CNC(=O)c2ccc(S(N)(=O)=O)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1.
What is the InChIKey of methyl 7-chloro-4-oxo-1-phenyl-3-[[(4-sulfamoylbenzoyl)amino]methyl]quinoline-2-carboxylate?
The InChIKey is KDRBHCBJKKMCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O6S/c1-35-25(32)22-20(14-28-24(31)15-7-10-18(11-8-15)36(27,33)34)23(30)19-12-9-16(26)13-21(19)29(22)17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,28,31)(H2,27,33,34).
What are the key properties of methyl 7-chloro-4-oxo-1-phenyl-3-[[(4-sulfamoylbenzoyl)amino]methyl]quinoline-2-carboxylate?
methyl 7-chloro-4-oxo-1-phenyl-3-[[(4-sulfamoylbenzoyl)amino]methyl]quinoline-2-carboxylate has a molecular weight of 525.97 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-4-oxo-1-phenyl-3-[[(4-sulfamoylbenzoyl)amino]methyl]quinoline-2-carboxylate is sourced from PubChem (CID 71208509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).