methyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate

C16H16N2O5S — CID 740612

IUPACmethyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H16N2O5S/c1-11-3-9-14(10-4-11)24(21,22)18-16(20)17-13-7-5-12(6-8-13)15(19)23-2/h3-10H,1-2H3,(H2,17,18,20)
InChIKeyXIONMPTXZOQNHA-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.29
Rot. Bonds4

About methyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate

methyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate (PubChem CID 740612) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is methyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
PubChem CID740612
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Namemethyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H16N2O5S/c1-11-3-9-14(10-4-11)24(21,22)18-16(20)17-13-7-5-12(6-8-13)15(19)23-2/h3-10H,1-2H3,(H2,17,18,20)
InChIKeyXIONMPTXZOQNHA-UHFFFAOYSA-N
XLogP2.29
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate?
The IUPAC name of methyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate (CID 740612) is methyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate?
The canonical SMILES for methyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate?
The InChIKey is XIONMPTXZOQNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-11-3-9-14(10-4-11)24(21,22)18-16(20)17-13-7-5-12(6-8-13)15(19)23-2/h3-10H,1-2H3,(H2,17,18,20).
What are the key properties of methyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate?
methyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate has a molecular weight of 348.38 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate is sourced from PubChem (CID 740612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).