methyl 3-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]amino]-4-methylbenzoate

C20H22N2O6S — CID 2231397

IUPACmethyl 3-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)c1
InChIInChI=1S/C20H22N2O6S/c1-13-8-9-16(20(25)28-3)11-18(13)21-19(24)12-22(29(4,26)27)17-7-5-6-15(10-17)14(2)23/h5-11H,12H2,1-4H3,(H,21,24)
InChIKeyUODRYIVLCQCXNX-UHFFFAOYSA-N
MW418.47 g/mol
LogP2.39
Rot. Bonds7

About methyl 3-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]amino]-4-methylbenzoate

methyl 3-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]amino]-4-methylbenzoate (PubChem CID 2231397) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is methyl 3-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]amino]-4-methylbenzoate
PubChem CID2231397
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Namemethyl 3-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)c1
InChIInChI=1S/C20H22N2O6S/c1-13-8-9-16(20(25)28-3)11-18(13)21-19(24)12-22(29(4,26)27)17-7-5-6-15(10-17)14(2)23/h5-11H,12H2,1-4H3,(H,21,24)
InChIKeyUODRYIVLCQCXNX-UHFFFAOYSA-N
XLogP2.39
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
CID 2970076
2-(3-acetyl-N-methylsulfonylanilino)-N-(2,4-dimethylphenyl)acetamide
CID 113155566
2-(3-acetyl-N-methylsulfonylanilino)-N-(2-methoxy-5-methylphenyl)acetamide
CID 2973626
methyl 3-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-4-methylbenzoate
CID 1311422
2-(3-acetyl-N-methylsulfonylanilino)-N-(2,4,6-trimethylphenyl)acetamide
CID 113155569
2-(3-acetyl-N-methylsulfonylanilino)-N-(2-bromophenyl)acetamide
CID 2962960
methyl 3-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156002
2-(3-acetyl-N-methylsulfonylanilino)-N-(2,5-dichlorophenyl)acetamide
CID 5201560
2-(3-acetyl-N-methylsulfonylanilino)-N-tert-butylacetamide
CID 3538765
2-(3-acetyl-N-methylsulfonylanilino)-N-(4-ethylphenyl)acetamide
CID 3324324
2-(3-acetyl-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 2712117
methyl 4-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 113153933

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]amino]-4-methylbenzoate (CID 2231397) is methyl 3-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]amino]-4-methylbenzoate?
The InChIKey is UODRYIVLCQCXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-13-8-9-16(20(25)28-3)11-18(13)21-19(24)12-22(29(4,26)27)17-7-5-6-15(10-17)14(2)23/h5-11H,12H2,1-4H3,(H,21,24).
What are the key properties of methyl 3-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]amino]-4-methylbenzoate?
methyl 3-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]amino]-4-methylbenzoate has a molecular weight of 418.47 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 2231397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).