ethyl (E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate

C16H17NO4S — CID 102188686

IUPACethyl (E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccn(S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C16H17NO4S/c1-3-21-16(18)9-6-14-10-11-17(12-14)22(19,20)15-7-4-13(2)5-8-15/h4-12H,3H2,1-2H3/b9-6+
InChIKeyFINNXFXUSNENKX-RMKNXTFCSA-N
MW319.38 g/mol
LogP2.61
Rot. Bonds5

About ethyl (E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate

ethyl (E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate (PubChem CID 102188686) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is ethyl (E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate
PubChem CID102188686
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Nameethyl (E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccn(S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C16H17NO4S/c1-3-21-16(18)9-6-14-10-11-17(12-14)22(19,20)15-7-4-13(2)5-8-15/h4-12H,3H2,1-2H3/b9-6+
InChIKeyFINNXFXUSNENKX-RMKNXTFCSA-N
XLogP2.61
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate (CID 102188686) is ethyl (E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate is CCOC(=O)/C=C/c1ccn(S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of ethyl (E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate?
The InChIKey is FINNXFXUSNENKX-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-3-21-16(18)9-6-14-10-11-17(12-14)22(19,20)15-7-4-13(2)5-8-15/h4-12H,3H2,1-2H3/b9-6+.
What are the key properties of ethyl (E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate?
ethyl (E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate has a molecular weight of 319.38 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 102188686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).