methyl 4-[methylsulfonyl-[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]benzoate

C20H24N2O5S — CID 56539379

IUPACmethyl 4-[methylsulfonyl-[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(CC(=O)N(c2ccccc2)C(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C20H24N2O5S/c1-15(2)22(18-8-6-5-7-9-18)19(23)14-21(28(4,25)26)17-12-10-16(11-13-17)20(24)27-3/h5-13,15H,14H2,1-4H3
InChIKeyAGPVBLRIGUBBQC-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.68
Rot. Bonds7

About methyl 4-[methylsulfonyl-[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]benzoate

methyl 4-[methylsulfonyl-[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]benzoate (PubChem CID 56539379) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is methyl 4-[methylsulfonyl-[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[methylsulfonyl-[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]benzoate
PubChem CID56539379
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Namemethyl 4-[methylsulfonyl-[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(CC(=O)N(c2ccccc2)C(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C20H24N2O5S/c1-15(2)22(18-8-6-5-7-9-18)19(23)14-21(28(4,25)26)17-12-10-16(11-13-17)20(24)27-3/h5-13,15H,14H2,1-4H3
InChIKeyAGPVBLRIGUBBQC-UHFFFAOYSA-N
XLogP2.68
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[2-[butyl(methyl)amino]-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156042
methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156021
ethyl 2-(N-methylsulfonylanilino)acetate
CID 5001910
methyl 4-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate
CID 113145627
ethyl 4-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate
CID 1361162
2-(N-methylsulfonylanilino)acetate
CID 2063945
2-(4-acetyl-N-methylsulfonylanilino)-N-ethyl-N-phenylacetamide
CID 113155655
methyl 4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 56539381
methyl 4-[[2-(3-methylanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156049
2-[4-(dimethylamino)-N-methylsulfonylanilino]-N-methyl-N-phenylacetamide
CID 113156163
methyl 4-[2-(methoxycarbonylamino)ethyl-methylsulfonylamino]benzoate
CID 113071235
2-(4-methoxy-N-[2-(trifluoromethyl)phenyl]sulfonylanilino)-N-phenyl-N-propan-2-ylacetamide
CID 2128211

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methylsulfonyl-[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]benzoate?
The IUPAC name of methyl 4-[methylsulfonyl-[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]benzoate (CID 56539379) is methyl 4-[methylsulfonyl-[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]benzoate.
What is the SMILES notation for methyl 4-[methylsulfonyl-[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]benzoate?
The canonical SMILES for methyl 4-[methylsulfonyl-[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]benzoate is COC(=O)c1ccc(N(CC(=O)N(c2ccccc2)C(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-[methylsulfonyl-[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]benzoate?
The InChIKey is AGPVBLRIGUBBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-15(2)22(18-8-6-5-7-9-18)19(23)14-21(28(4,25)26)17-12-10-16(11-13-17)20(24)27-3/h5-13,15H,14H2,1-4H3.
What are the key properties of methyl 4-[methylsulfonyl-[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]benzoate?
methyl 4-[methylsulfonyl-[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]benzoate has a molecular weight of 404.49 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methylsulfonyl-[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]benzoate is sourced from PubChem (CID 56539379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).