methyl 4-[2-(benzenesulfonyl)-2-cyanoethenyl]-1-methylpyrrole-2-carboxylate

C16H14N2O4S — CID 2741869

IUPACmethyl 4-[2-(benzenesulfonyl)-2-cyanoethenyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C=C(C#N)S(=O)(=O)c2ccccc2)cn1C
InChIInChI=1S/C16H14N2O4S/c1-18-11-12(9-15(18)16(19)22-2)8-14(10-17)23(20,21)13-6-4-3-5-7-13/h3-9,11H,1-2H3
InChIKeyTXJVTGLMKRUVKX-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.15
Rot. Bonds4

About methyl 4-[2-(benzenesulfonyl)-2-cyanoethenyl]-1-methylpyrrole-2-carboxylate

methyl 4-[2-(benzenesulfonyl)-2-cyanoethenyl]-1-methylpyrrole-2-carboxylate (PubChem CID 2741869) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is methyl 4-[2-(benzenesulfonyl)-2-cyanoethenyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(benzenesulfonyl)-2-cyanoethenyl]-1-methylpyrrole-2-carboxylate
PubChem CID2741869
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Namemethyl 4-[2-(benzenesulfonyl)-2-cyanoethenyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C=C(C#N)S(=O)(=O)c2ccccc2)cn1C
InChIInChI=1S/C16H14N2O4S/c1-18-11-12(9-15(18)16(19)22-2)8-14(10-17)23(20,21)13-6-4-3-5-7-13/h3-9,11H,1-2H3
InChIKeyTXJVTGLMKRUVKX-UHFFFAOYSA-N
XLogP2.15
TPSA89.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(benzenesulfonyl)-2-cyanoethenyl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-(benzenesulfonyl)-2-cyanoethenyl]-1-methylpyrrole-2-carboxylate (CID 2741869) is methyl 4-[2-(benzenesulfonyl)-2-cyanoethenyl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(benzenesulfonyl)-2-cyanoethenyl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-(benzenesulfonyl)-2-cyanoethenyl]-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(C=C(C#N)S(=O)(=O)c2ccccc2)cn1C.
What is the InChIKey of methyl 4-[2-(benzenesulfonyl)-2-cyanoethenyl]-1-methylpyrrole-2-carboxylate?
The InChIKey is TXJVTGLMKRUVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-18-11-12(9-15(18)16(19)22-2)8-14(10-17)23(20,21)13-6-4-3-5-7-13/h3-9,11H,1-2H3.
What are the key properties of methyl 4-[2-(benzenesulfonyl)-2-cyanoethenyl]-1-methylpyrrole-2-carboxylate?
methyl 4-[2-(benzenesulfonyl)-2-cyanoethenyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 330.37 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(benzenesulfonyl)-2-cyanoethenyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2741869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).