methyl 4-[(2-ethylphenyl)-methylsulfamoyl]-1-methylpyrrole-2-carboxylate

C16H20N2O4S — CID 20938635

IUPACmethyl 4-[(2-ethylphenyl)-methylsulfamoyl]-1-methylpyrrole-2-carboxylate
SMILESCCc1ccccc1N(C)S(=O)(=O)c1cc(C(=O)OC)n(C)c1
InChIInChI=1S/C16H20N2O4S/c1-5-12-8-6-7-9-14(12)18(3)23(20,21)13-10-15(16(19)22-4)17(2)11-13/h6-11H,5H2,1-4H3
InChIKeyKJQSKZQQDNYMSV-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.20
Rot. Bonds5

About methyl 4-[(2-ethylphenyl)-methylsulfamoyl]-1-methylpyrrole-2-carboxylate

methyl 4-[(2-ethylphenyl)-methylsulfamoyl]-1-methylpyrrole-2-carboxylate (PubChem CID 20938635) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is methyl 4-[(2-ethylphenyl)-methylsulfamoyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-ethylphenyl)-methylsulfamoyl]-1-methylpyrrole-2-carboxylate
PubChem CID20938635
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Namemethyl 4-[(2-ethylphenyl)-methylsulfamoyl]-1-methylpyrrole-2-carboxylate
SMILESCCc1ccccc1N(C)S(=O)(=O)c1cc(C(=O)OC)n(C)c1
InChIInChI=1S/C16H20N2O4S/c1-5-12-8-6-7-9-14(12)18(3)23(20,21)13-10-15(16(19)22-4)17(2)11-13/h6-11H,5H2,1-4H3
InChIKeyKJQSKZQQDNYMSV-UHFFFAOYSA-N
XLogP2.20
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-ethylphenyl)-methylsulfamoyl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(2-ethylphenyl)-methylsulfamoyl]-1-methylpyrrole-2-carboxylate (CID 20938635) is methyl 4-[(2-ethylphenyl)-methylsulfamoyl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(2-ethylphenyl)-methylsulfamoyl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(2-ethylphenyl)-methylsulfamoyl]-1-methylpyrrole-2-carboxylate is CCc1ccccc1N(C)S(=O)(=O)c1cc(C(=O)OC)n(C)c1.
What is the InChIKey of methyl 4-[(2-ethylphenyl)-methylsulfamoyl]-1-methylpyrrole-2-carboxylate?
The InChIKey is KJQSKZQQDNYMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-5-12-8-6-7-9-14(12)18(3)23(20,21)13-10-15(16(19)22-4)17(2)11-13/h6-11H,5H2,1-4H3.
What are the key properties of methyl 4-[(2-ethylphenyl)-methylsulfamoyl]-1-methylpyrrole-2-carboxylate?
methyl 4-[(2-ethylphenyl)-methylsulfamoyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-ethylphenyl)-methylsulfamoyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 20938635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).