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

C27H23ClN2O6S — CID 71208193

IUPACmethyl 7-chloro-3-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(CN(C)C(=O)c2ccc(S(C)(=O)=O)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C27H23ClN2O6S/c1-29(26(32)17-9-12-20(13-10-17)37(3,34)35)16-22-24(27(33)36-2)30(19-7-5-4-6-8-19)23-15-18(28)11-14-21(23)25(22)31/h4-15H,16H2,1-3H3
InChIKeyVAZMRKJPVQMLTA-UHFFFAOYSA-N
MW539.01 g/mol
LogP4.11
Rot. Bonds6

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

methyl 7-chloro-3-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate (PubChem CID 71208193) has the molecular formula C27H23ClN2O6S and a molecular weight of 539.01 g/mol. Its IUPAC name is methyl 7-chloro-3-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-3-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
PubChem CID71208193
Molecular FormulaC27H23ClN2O6S
Molecular Weight539.01 g/mol
Exact Mass538.10
IUPAC Namemethyl 7-chloro-3-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(CN(C)C(=O)c2ccc(S(C)(=O)=O)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C27H23ClN2O6S/c1-29(26(32)17-9-12-20(13-10-17)37(3,34)35)16-22-24(27(33)36-2)30(19-7-5-4-6-8-19)23-15-18(28)11-14-21(23)25(22)31/h4-15H,16H2,1-3H3
InChIKeyVAZMRKJPVQMLTA-UHFFFAOYSA-N
XLogP4.11
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.01
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-3-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The IUPAC name of methyl 7-chloro-3-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate (CID 71208193) is methyl 7-chloro-3-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-chloro-3-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The canonical SMILES for methyl 7-chloro-3-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate is COC(=O)c1c(CN(C)C(=O)c2ccc(S(C)(=O)=O)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1.
What is the InChIKey of methyl 7-chloro-3-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The InChIKey is VAZMRKJPVQMLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O6S/c1-29(26(32)17-9-12-20(13-10-17)37(3,34)35)16-22-24(27(33)36-2)30(19-7-5-4-6-8-19)23-15-18(28)11-14-21(23)25(22)31/h4-15H,16H2,1-3H3.
What are the key properties of methyl 7-chloro-3-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
methyl 7-chloro-3-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate has a molecular weight of 539.01 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-3-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate is sourced from PubChem (CID 71208193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).