methyl 2-[(phenylcarbamoylamino)sulfamoyl]benzoate

C15H15N3O5S — CID 1471331

IUPACmethyl 2-[(phenylcarbamoylamino)sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NNC(=O)Nc1ccccc1
InChIInChI=1S/C15H15N3O5S/c1-23-14(19)12-9-5-6-10-13(12)24(21,22)18-17-15(20)16-11-7-3-2-4-8-11/h2-10,18H,1H3,(H2,16,17,20)
InChIKeyMYBLUWDNFWWPTQ-UHFFFAOYSA-N
MW349.37 g/mol
LogP1.49
Rot. Bonds5

About methyl 2-[(phenylcarbamoylamino)sulfamoyl]benzoate

methyl 2-[(phenylcarbamoylamino)sulfamoyl]benzoate (PubChem CID 1471331) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is methyl 2-[(phenylcarbamoylamino)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(phenylcarbamoylamino)sulfamoyl]benzoate
PubChem CID1471331
Molecular FormulaC15H15N3O5S
Molecular Weight349.37 g/mol
Exact Mass349.07
IUPAC Namemethyl 2-[(phenylcarbamoylamino)sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NNC(=O)Nc1ccccc1
InChIInChI=1S/C15H15N3O5S/c1-23-14(19)12-9-5-6-10-13(12)24(21,22)18-17-15(20)16-11-7-3-2-4-8-11/h2-10,18H,1H3,(H2,16,17,20)
InChIKeyMYBLUWDNFWWPTQ-UHFFFAOYSA-N
XLogP1.49
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(phenylcarbamoylamino)sulfamoyl]benzoate?
The IUPAC name of methyl 2-[(phenylcarbamoylamino)sulfamoyl]benzoate (CID 1471331) is methyl 2-[(phenylcarbamoylamino)sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[(phenylcarbamoylamino)sulfamoyl]benzoate?
The canonical SMILES for methyl 2-[(phenylcarbamoylamino)sulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)NNC(=O)Nc1ccccc1.
What is the InChIKey of methyl 2-[(phenylcarbamoylamino)sulfamoyl]benzoate?
The InChIKey is MYBLUWDNFWWPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5S/c1-23-14(19)12-9-5-6-10-13(12)24(21,22)18-17-15(20)16-11-7-3-2-4-8-11/h2-10,18H,1H3,(H2,16,17,20).
What are the key properties of methyl 2-[(phenylcarbamoylamino)sulfamoyl]benzoate?
methyl 2-[(phenylcarbamoylamino)sulfamoyl]benzoate has a molecular weight of 349.37 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(phenylcarbamoylamino)sulfamoyl]benzoate is sourced from PubChem (CID 1471331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).