methyl 3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoate

C17H18N2O5S — CID 1313100

IUPACmethyl 3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1
InChIInChI=1S/C17H18N2O5S/c1-11-4-5-13(17(21)24-3)10-16(11)19-25(22,23)15-8-6-14(7-9-15)18-12(2)20/h4-10,19H,1-3H3,(H,18,20)
InChIKeySKFBULTWSMTVQI-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.54
Rot. Bonds5

About methyl 3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoate

methyl 3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoate (PubChem CID 1313100) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is methyl 3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoate
PubChem CID1313100
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Namemethyl 3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1
InChIInChI=1S/C17H18N2O5S/c1-11-4-5-13(17(21)24-3)10-16(11)19-25(22,23)15-8-6-14(7-9-15)18-12(2)20/h4-10,19H,1-3H3,(H,18,20)
InChIKeySKFBULTWSMTVQI-UHFFFAOYSA-N
XLogP2.54
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Phthalylsulfacetamide
CID 8574
2-Hydroxy-6-[(3-methylphenyl)sulfamoyl]quinoline-4-carboxylic acid
CID 2396440
Methyl 3-(4-methylbenzenesulfonamido)benzoate
CID 1159052
Methyl-4-methyl-3-(1-methyl-3-oxo-1,3-dihydro-benzo[c]isothiazole-5-sulfonamido)benzoate
CID 335158
3-(3-o-Tolylcarbamoyl-benzenesulfonylamino)-benzoic acid
CID 1069255
Bis[4-acetamido-2-carbomethoxyphenyl]sulfone
CID 284815
Methyl 2-(4-acetamidobenzenesulfonamido)benzoate
CID 726578
Dimethyl 5-{[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)sulfonyl]amino}isophthalate
CID 3241035
Methyl 4-methyl-3-{[(4-methylphenyl)sulfonyl]amino}benzoate
CID 1121109
Ethyl 2-((2-((methylsulphonyl)amino)benzoyl)amino)benzoate
CID 1266830
Ethyl 4-({N-[(4-methylphenyl)methyl]4-acetamidobenzenesulfonamido}methyl)benzoate
CID 4182816
Methyl 4-[(3-sulfamoylphenyl)carbamoyl]benzoate
CID 24854952

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoate (CID 1313100) is methyl 3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1.
What is the InChIKey of methyl 3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoate?
The InChIKey is SKFBULTWSMTVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-11-4-5-13(17(21)24-3)10-16(11)19-25(22,23)15-8-6-14(7-9-15)18-12(2)20/h4-10,19H,1-3H3,(H,18,20).
What are the key properties of methyl 3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoate?
methyl 3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoate has a molecular weight of 362.41 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoate is sourced from PubChem (CID 1313100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).