methyl 4-[[2-[(3-methylphenyl)sulfonylamino]acetyl]amino]benzoate

C17H18N2O5S — CID 112999985

IUPACmethyl 4-[[2-[(3-methylphenyl)sulfonylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CNS(=O)(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C17H18N2O5S/c1-12-4-3-5-15(10-12)25(22,23)18-11-16(20)19-14-8-6-13(7-9-14)17(21)24-2/h3-10,18H,11H2,1-2H3,(H,19,20)
InChIKeyAIXYWOKBXAIIKK-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.70
Rot. Bonds6

About methyl 4-[[2-[(3-methylphenyl)sulfonylamino]acetyl]amino]benzoate

methyl 4-[[2-[(3-methylphenyl)sulfonylamino]acetyl]amino]benzoate (PubChem CID 112999985) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is methyl 4-[[2-[(3-methylphenyl)sulfonylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(3-methylphenyl)sulfonylamino]acetyl]amino]benzoate
PubChem CID112999985
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Namemethyl 4-[[2-[(3-methylphenyl)sulfonylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CNS(=O)(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C17H18N2O5S/c1-12-4-3-5-15(10-12)25(22,23)18-11-16(20)19-14-8-6-13(7-9-14)17(21)24-2/h3-10,18H,11H2,1-2H3,(H,19,20)
InChIKeyAIXYWOKBXAIIKK-UHFFFAOYSA-N
XLogP1.70
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethylphenyl)-2-[(3-methylphenyl)sulfonylamino]acetamide
CID 112996585
methyl 4-[[2-[(4-methoxyphenyl)sulfonylamino]acetyl]amino]benzoate
CID 24639142
ethyl 4-[[2-[(3-chlorophenyl)sulfonylamino]acetyl]amino]benzoate
CID 113000819
methyl 4-[[2-(1,3-benzodioxol-5-ylsulfonylamino)acetyl]amino]benzoate
CID 112999981
methyl 4-[[2-[(3-methylbenzoyl)amino]acetyl]amino]benzoate
CID 26583179
methyl 4-[[2-(3-methylphenyl)acetyl]amino]benzoate
CID 6466904
methyl 3-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 112999907
3-methyl-N-(2-oxopropyl)benzenesulfonamide
CID 64994475
methyl 4-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]benzoate
CID 982255
N-(4-acetamidophenyl)-2-[(3-chlorophenyl)sulfonylamino]acetamide
CID 112999785
N-(2,5-dimethoxyphenyl)-2-[(3-methylphenyl)sulfonylamino]acetamide
CID 112999205
N-butan-2-yl-2-[(3-methylphenyl)sulfonylamino]acetamide
CID 112990843

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(3-methylphenyl)sulfonylamino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(3-methylphenyl)sulfonylamino]acetyl]amino]benzoate (CID 112999985) is methyl 4-[[2-[(3-methylphenyl)sulfonylamino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(3-methylphenyl)sulfonylamino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(3-methylphenyl)sulfonylamino]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CNS(=O)(=O)c2cccc(C)c2)cc1.
What is the InChIKey of methyl 4-[[2-[(3-methylphenyl)sulfonylamino]acetyl]amino]benzoate?
The InChIKey is AIXYWOKBXAIIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-12-4-3-5-15(10-12)25(22,23)18-11-16(20)19-14-8-6-13(7-9-14)17(21)24-2/h3-10,18H,11H2,1-2H3,(H,19,20).
What are the key properties of methyl 4-[[2-[(3-methylphenyl)sulfonylamino]acetyl]amino]benzoate?
methyl 4-[[2-[(3-methylphenyl)sulfonylamino]acetyl]amino]benzoate has a molecular weight of 362.41 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(3-methylphenyl)sulfonylamino]acetyl]amino]benzoate is sourced from PubChem (CID 112999985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).