3-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methylsulfamoyl]-4,5-dimethylbenzoic acid

C20H22N2O7S — CID 166200466

IUPAC3-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methylsulfamoyl]-4,5-dimethylbenzoic acid
SMILESCOC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1cc(C(=O)O)cc(C)c1C
InChIInChI=1S/C20H22N2O7S/c1-12-9-14(19(24)25)10-17(13(12)2)30(27,28)22(3)11-18(23)21-16-8-6-5-7-15(16)20(26)29-4/h5-10H,11H2,1-4H3,(H,21,23)(H,24,25)
InChIKeyNAELAVYIHLYJEW-UHFFFAOYSA-N
MW434.47 g/mol
LogP2.05
Rot. Bonds7

About 3-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methylsulfamoyl]-4,5-dimethylbenzoic acid

3-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methylsulfamoyl]-4,5-dimethylbenzoic acid (PubChem CID 166200466) has the molecular formula C20H22N2O7S and a molecular weight of 434.47 g/mol. Its IUPAC name is 3-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methylsulfamoyl]-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methylsulfamoyl]-4,5-dimethylbenzoic acid
PubChem CID166200466
Molecular FormulaC20H22N2O7S
Molecular Weight434.47 g/mol
Exact Mass434.11
IUPAC Name3-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methylsulfamoyl]-4,5-dimethylbenzoic acid
SMILESCOC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1cc(C(=O)O)cc(C)c1C
InChIInChI=1S/C20H22N2O7S/c1-12-9-14(19(24)25)10-17(13(12)2)30(27,28)22(3)11-18(23)21-16-8-6-5-7-15(16)20(26)29-4/h5-10H,11H2,1-4H3,(H,21,23)(H,24,25)
InChIKeyNAELAVYIHLYJEW-UHFFFAOYSA-N
XLogP2.05
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methylsulfamoyl]-4,5-dimethylbenzoic acid with MolForge

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Related Compounds

methyl 2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]benzoate
CID 94499210
methyl 2-[[2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetyl]amino]benzoate
CID 20856855
methyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate
CID 8766688
methyl 2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]benzoate
CID 9339387
4-bromo-3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-5-methylbenzoic acid
CID 104654475
methyl 2-[[2-[acetyl(tert-butyl)amino]acetyl]amino]benzoate
CID 113166201
3-[(2-methoxycarbonylphenyl)sulfamoyl]-4-methylbenzoic acid
CID 24502065
methyl 2-[[2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 21373146
3-[methoxy(methyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 43406432
3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid
CID 63742310
methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-methylbenzoate
CID 126331204
dimethyl 2-[[2-(2-methylanilino)-2-oxoethyl]-propylsulfamoyl]benzene-1,4-dicarboxylate
CID 55352515

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methylsulfamoyl]-4,5-dimethylbenzoic acid?
The IUPAC name of 3-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methylsulfamoyl]-4,5-dimethylbenzoic acid (CID 166200466) is 3-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methylsulfamoyl]-4,5-dimethylbenzoic acid.
What is the SMILES notation for 3-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methylsulfamoyl]-4,5-dimethylbenzoic acid?
The canonical SMILES for 3-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methylsulfamoyl]-4,5-dimethylbenzoic acid is COC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1cc(C(=O)O)cc(C)c1C.
What is the InChIKey of 3-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methylsulfamoyl]-4,5-dimethylbenzoic acid?
The InChIKey is NAELAVYIHLYJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7S/c1-12-9-14(19(24)25)10-17(13(12)2)30(27,28)22(3)11-18(23)21-16-8-6-5-7-15(16)20(26)29-4/h5-10H,11H2,1-4H3,(H,21,23)(H,24,25).
What are the key properties of 3-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methylsulfamoyl]-4,5-dimethylbenzoic acid?
3-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methylsulfamoyl]-4,5-dimethylbenzoic acid has a molecular weight of 434.47 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methylsulfamoyl]-4,5-dimethylbenzoic acid is sourced from PubChem (CID 166200466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).