methyl 2-[(1-methylpyrrol-3-yl)sulfonylamino]benzoate

C13H14N2O4S — CID 43624266

IUPACmethyl 2-[(1-methylpyrrol-3-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccccc1NS(=O)(=O)c1ccn(C)c1
InChIInChI=1S/C13H14N2O4S/c1-15-8-7-10(9-15)20(17,18)14-12-6-4-3-5-11(12)13(16)19-2/h3-9,14H,1-2H3
InChIKeyXCEADXNKASLCSP-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.61
Rot. Bonds4

About methyl 2-[(1-methylpyrrol-3-yl)sulfonylamino]benzoate

methyl 2-[(1-methylpyrrol-3-yl)sulfonylamino]benzoate (PubChem CID 43624266) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is methyl 2-[(1-methylpyrrol-3-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1-methylpyrrol-3-yl)sulfonylamino]benzoate
PubChem CID43624266
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Namemethyl 2-[(1-methylpyrrol-3-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccccc1NS(=O)(=O)c1ccn(C)c1
InChIInChI=1S/C13H14N2O4S/c1-15-8-7-10(9-15)20(17,18)14-12-6-4-3-5-11(12)13(16)19-2/h3-9,14H,1-2H3
InChIKeyXCEADXNKASLCSP-UHFFFAOYSA-N
XLogP1.61
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-methylpyrrol-3-yl)sulfonylamino]benzoate?
The IUPAC name of methyl 2-[(1-methylpyrrol-3-yl)sulfonylamino]benzoate (CID 43624266) is methyl 2-[(1-methylpyrrol-3-yl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 2-[(1-methylpyrrol-3-yl)sulfonylamino]benzoate?
The canonical SMILES for methyl 2-[(1-methylpyrrol-3-yl)sulfonylamino]benzoate is COC(=O)c1ccccc1NS(=O)(=O)c1ccn(C)c1.
What is the InChIKey of methyl 2-[(1-methylpyrrol-3-yl)sulfonylamino]benzoate?
The InChIKey is XCEADXNKASLCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-15-8-7-10(9-15)20(17,18)14-12-6-4-3-5-11(12)13(16)19-2/h3-9,14H,1-2H3.
What are the key properties of methyl 2-[(1-methylpyrrol-3-yl)sulfonylamino]benzoate?
methyl 2-[(1-methylpyrrol-3-yl)sulfonylamino]benzoate has a molecular weight of 294.33 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-methylpyrrol-3-yl)sulfonylamino]benzoate is sourced from PubChem (CID 43624266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).