[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-(2-methylpropoxy)benzoate

C21H25NO6S — CID 9487803

IUPAC[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-(2-methylpropoxy)benzoate
SMILESCC(C)COc1cccc(C(=O)OCC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)c1
InChIInChI=1S/C21H25NO6S/c1-15(2)13-27-19-7-5-6-17(12-19)21(24)28-14-20(23)16-8-10-18(11-9-16)22(3)29(4,25)26/h5-12,15H,13-14H2,1-4H3
InChIKeyZZZHLANCINSDNP-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.16
Rot. Bonds9

About [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-(2-methylpropoxy)benzoate

[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-(2-methylpropoxy)benzoate (PubChem CID 9487803) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-(2-methylpropoxy)benzoate
PubChem CID9487803
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-(2-methylpropoxy)benzoate
SMILESCC(C)COc1cccc(C(=O)OCC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)c1
InChIInChI=1S/C21H25NO6S/c1-15(2)13-27-19-7-5-6-17(12-19)21(24)28-14-20(23)16-8-10-18(11-9-16)22(3)29(4,25)26/h5-12,15H,13-14H2,1-4H3
InChIKeyZZZHLANCINSDNP-UHFFFAOYSA-N
XLogP3.16
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-(2-methylpropoxy)benzoate with MolForge

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Related Compounds

[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3,5-dimethylbenzoate
CID 7518517
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7594620
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-(2-methylpropoxy)benzoate
CID 46806226
[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] 2-(trifluoromethyl)benzoate
CID 7516886
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 9458334
[4-(2-methoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
CID 17162124
[2-(4-methylphenyl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 32698494
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] quinoline-2-carboxylate
CID 7594553
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-benzamidoacetate
CID 7516811
3-(2-methylpropoxy)benzoyl chloride
CID 4772728

Frequently Asked Questions

What is the IUPAC name of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-(2-methylpropoxy)benzoate?
The IUPAC name of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-(2-methylpropoxy)benzoate (CID 9487803) is [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-(2-methylpropoxy)benzoate.
What is the SMILES notation for [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-(2-methylpropoxy)benzoate?
The canonical SMILES for [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-(2-methylpropoxy)benzoate is CC(C)COc1cccc(C(=O)OCC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)c1.
What is the InChIKey of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-(2-methylpropoxy)benzoate?
The InChIKey is ZZZHLANCINSDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-15(2)13-27-19-7-5-6-17(12-19)21(24)28-14-20(23)16-8-10-18(11-9-16)22(3)29(4,25)26/h5-12,15H,13-14H2,1-4H3.
What are the key properties of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-(2-methylpropoxy)benzoate?
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-(2-methylpropoxy)benzoate has a molecular weight of 419.50 g/mol, XLogP of 3.16, 9 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] 3-(2-methylpropoxy)benzoate is sourced from PubChem (CID 9487803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).