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

C25H26ClN3O6S — CID 71208925

IUPACmethyl 7-chloro-3-[[(1-methylsulfonylpiperidine-4-carbonyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(CNC(=O)C2CCN(S(C)(=O)=O)CC2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C25H26ClN3O6S/c1-35-25(32)22-20(15-27-24(31)16-10-12-28(13-11-16)36(2,33)34)23(30)19-9-8-17(26)14-21(19)29(22)18-6-4-3-5-7-18/h3-9,14,16H,10-13,15H2,1-2H3,(H,27,31)
InChIKeyJWSDUEROZCGLJD-UHFFFAOYSA-N
MW532.02 g/mol
LogP2.72
Rot. Bonds6

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

methyl 7-chloro-3-[[(1-methylsulfonylpiperidine-4-carbonyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate (PubChem CID 71208925) has the molecular formula C25H26ClN3O6S and a molecular weight of 532.02 g/mol. Its IUPAC name is methyl 7-chloro-3-[[(1-methylsulfonylpiperidine-4-carbonyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-3-[[(1-methylsulfonylpiperidine-4-carbonyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
PubChem CID71208925
Molecular FormulaC25H26ClN3O6S
Molecular Weight532.02 g/mol
Exact Mass531.12
IUPAC Namemethyl 7-chloro-3-[[(1-methylsulfonylpiperidine-4-carbonyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(CNC(=O)C2CCN(S(C)(=O)=O)CC2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C25H26ClN3O6S/c1-35-25(32)22-20(15-27-24(31)16-10-12-28(13-11-16)36(2,33)34)23(30)19-9-8-17(26)14-21(19)29(22)18-6-4-3-5-7-18/h3-9,14,16H,10-13,15H2,1-2H3,(H,27,31)
InChIKeyJWSDUEROZCGLJD-UHFFFAOYSA-N
XLogP2.72
TPSA114.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.02
LogP ≤ 52.72
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-[[(1-methylsulfonylpiperidine-4-carbonyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The IUPAC name of methyl 7-chloro-3-[[(1-methylsulfonylpiperidine-4-carbonyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate (CID 71208925) is methyl 7-chloro-3-[[(1-methylsulfonylpiperidine-4-carbonyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-chloro-3-[[(1-methylsulfonylpiperidine-4-carbonyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The canonical SMILES for methyl 7-chloro-3-[[(1-methylsulfonylpiperidine-4-carbonyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate is COC(=O)c1c(CNC(=O)C2CCN(S(C)(=O)=O)CC2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1.
What is the InChIKey of methyl 7-chloro-3-[[(1-methylsulfonylpiperidine-4-carbonyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The InChIKey is JWSDUEROZCGLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O6S/c1-35-25(32)22-20(15-27-24(31)16-10-12-28(13-11-16)36(2,33)34)23(30)19-9-8-17(26)14-21(19)29(22)18-6-4-3-5-7-18/h3-9,14,16H,10-13,15H2,1-2H3,(H,27,31).
What are the key properties of methyl 7-chloro-3-[[(1-methylsulfonylpiperidine-4-carbonyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
methyl 7-chloro-3-[[(1-methylsulfonylpiperidine-4-carbonyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate has a molecular weight of 532.02 g/mol, XLogP of 2.72, 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-[[(1-methylsulfonylpiperidine-4-carbonyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate is sourced from PubChem (CID 71208925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).