[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] quinoline-2-carboxylate

C20H18N2O5S — CID 7594553

IUPAC[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] quinoline-2-carboxylate
SMILESCN(c1ccc(C(=O)COC(=O)c2ccc3ccccc3n2)cc1)S(C)(=O)=O
InChIInChI=1S/C20H18N2O5S/c1-22(28(2,25)26)16-10-7-15(8-11-16)19(23)13-27-20(24)18-12-9-14-5-3-4-6-17(14)21-18/h3-12H,13H2,1-2H3
InChIKeyAFAMJBMMJMSZRP-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.67
Rot. Bonds6

About [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] quinoline-2-carboxylate

[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] quinoline-2-carboxylate (PubChem CID 7594553) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] quinoline-2-carboxylate
PubChem CID7594553
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] quinoline-2-carboxylate
SMILESCN(c1ccc(C(=O)COC(=O)c2ccc3ccccc3n2)cc1)S(C)(=O)=O
InChIInChI=1S/C20H18N2O5S/c1-22(28(2,25)26)16-10-7-15(8-11-16)19(23)13-27-20(24)18-12-9-14-5-3-4-6-17(14)21-18/h3-12H,13H2,1-2H3
InChIKeyAFAMJBMMJMSZRP-UHFFFAOYSA-N
XLogP2.67
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] quinoline-2-carboxylate
CID 805957
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 1H-indole-2-carboxylate
CID 9485312
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3,5-dimethylbenzoate
CID 7518517
[2-(N-methylanilino)-2-oxoethyl] quinoline-2-carboxylate
CID 2352915
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7516886
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 9458738
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511643
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386120
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7594620
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-benzamidoacetate
CID 7516811
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7519934
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] cyclobutanecarboxylate
CID 7518089

Frequently Asked Questions

What is the IUPAC name of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] quinoline-2-carboxylate?
The IUPAC name of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] quinoline-2-carboxylate (CID 7594553) is [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] quinoline-2-carboxylate.
What is the SMILES notation for [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] quinoline-2-carboxylate?
The canonical SMILES for [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] quinoline-2-carboxylate is CN(c1ccc(C(=O)COC(=O)c2ccc3ccccc3n2)cc1)S(C)(=O)=O.
What is the InChIKey of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] quinoline-2-carboxylate?
The InChIKey is AFAMJBMMJMSZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-22(28(2,25)26)16-10-7-15(8-11-16)19(23)13-27-20(24)18-12-9-14-5-3-4-6-17(14)21-18/h3-12H,13H2,1-2H3.
What are the key properties of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] quinoline-2-carboxylate?
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] quinoline-2-carboxylate has a molecular weight of 398.44 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] quinoline-2-carboxylate is sourced from PubChem (CID 7594553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).