ethyl 2,5-dimethyl-4-[(2-methylphenyl)methylsulfamoyl]-1H-pyrrole-3-carboxylate

C17H22N2O4S — CID 20938488

IUPACethyl 2,5-dimethyl-4-[(2-methylphenyl)methylsulfamoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCc1ccccc1C
InChIInChI=1S/C17H22N2O4S/c1-5-23-17(20)15-12(3)19-13(4)16(15)24(21,22)18-10-14-9-7-6-8-11(14)2/h6-9,18-19H,5,10H2,1-4H3
InChIKeyLJMVQQIULQYIOV-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.60
Rot. Bonds6

About ethyl 2,5-dimethyl-4-[(2-methylphenyl)methylsulfamoyl]-1H-pyrrole-3-carboxylate

ethyl 2,5-dimethyl-4-[(2-methylphenyl)methylsulfamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 20938488) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[(2-methylphenyl)methylsulfamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[(2-methylphenyl)methylsulfamoyl]-1H-pyrrole-3-carboxylate
PubChem CID20938488
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Nameethyl 2,5-dimethyl-4-[(2-methylphenyl)methylsulfamoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCc1ccccc1C
InChIInChI=1S/C17H22N2O4S/c1-5-23-17(20)15-12(3)19-13(4)16(15)24(21,22)18-10-14-9-7-6-8-11(14)2/h6-9,18-19H,5,10H2,1-4H3
InChIKeyLJMVQQIULQYIOV-UHFFFAOYSA-N
XLogP2.60
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[(2-methylphenyl)methylsulfamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[(2-methylphenyl)methylsulfamoyl]-1H-pyrrole-3-carboxylate (CID 20938488) is ethyl 2,5-dimethyl-4-[(2-methylphenyl)methylsulfamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[(2-methylphenyl)methylsulfamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[(2-methylphenyl)methylsulfamoyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCc1ccccc1C.
What is the InChIKey of ethyl 2,5-dimethyl-4-[(2-methylphenyl)methylsulfamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is LJMVQQIULQYIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-5-23-17(20)15-12(3)19-13(4)16(15)24(21,22)18-10-14-9-7-6-8-11(14)2/h6-9,18-19H,5,10H2,1-4H3.
What are the key properties of ethyl 2,5-dimethyl-4-[(2-methylphenyl)methylsulfamoyl]-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-[(2-methylphenyl)methylsulfamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[(2-methylphenyl)methylsulfamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 20938488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).