methyl 7-chloro-3-[[(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate

C26H21ClN2O6S — CID 71208377

IUPACmethyl 7-chloro-3-[[(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(CNC(=O)c2ccc(S(C)(=O)=O)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C26H21ClN2O6S/c1-35-26(32)23-21(15-28-25(31)16-8-11-19(12-9-16)36(2,33)34)24(30)20-13-10-17(27)14-22(20)29(23)18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,28,31)
InChIKeyVCKFVKZBHJCSCM-UHFFFAOYSA-N
MW524.98 g/mol
LogP3.76
Rot. Bonds6

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

methyl 7-chloro-3-[[(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate (PubChem CID 71208377) has the molecular formula C26H21ClN2O6S and a molecular weight of 524.98 g/mol. Its IUPAC name is methyl 7-chloro-3-[[(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-3-[[(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
PubChem CID71208377
Molecular FormulaC26H21ClN2O6S
Molecular Weight524.98 g/mol
Exact Mass524.08
IUPAC Namemethyl 7-chloro-3-[[(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(CNC(=O)c2ccc(S(C)(=O)=O)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C26H21ClN2O6S/c1-35-26(32)23-21(15-28-25(31)16-8-11-19(12-9-16)36(2,33)34)24(30)20-13-10-17(27)14-22(20)29(23)18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,28,31)
InChIKeyVCKFVKZBHJCSCM-UHFFFAOYSA-N
XLogP3.76
TPSA111.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.98
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-3-[[(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The IUPAC name of methyl 7-chloro-3-[[(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate (CID 71208377) is methyl 7-chloro-3-[[(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-chloro-3-[[(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The canonical SMILES for methyl 7-chloro-3-[[(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate is COC(=O)c1c(CNC(=O)c2ccc(S(C)(=O)=O)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1.
What is the InChIKey of methyl 7-chloro-3-[[(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The InChIKey is VCKFVKZBHJCSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O6S/c1-35-26(32)23-21(15-28-25(31)16-8-11-19(12-9-16)36(2,33)34)24(30)20-13-10-17(27)14-22(20)29(23)18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,28,31).
What are the key properties of methyl 7-chloro-3-[[(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
methyl 7-chloro-3-[[(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate has a molecular weight of 524.98 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-3-[[(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate is sourced from PubChem (CID 71208377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).