methyl 5-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]penta-2,4-dienoate

C17H17NO4S — CID 76539655

IUPACmethyl 5-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]penta-2,4-dienoate
SMILESCOC(=O)C=CC=Cc1ccn(S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C17H17NO4S/c1-14-7-9-16(10-8-14)23(20,21)18-12-11-15(13-18)5-3-4-6-17(19)22-2/h3-13H,1-2H3
InChIKeyXHTYKJAHXFRUHC-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.78
Rot. Bonds5

About methyl 5-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]penta-2,4-dienoate

methyl 5-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]penta-2,4-dienoate (PubChem CID 76539655) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is methyl 5-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl 5-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]penta-2,4-dienoate
PubChem CID76539655
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Namemethyl 5-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]penta-2,4-dienoate
SMILESCOC(=O)C=CC=Cc1ccn(S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C17H17NO4S/c1-14-7-9-16(10-8-14)23(20,21)18-12-11-15(13-18)5-3-4-6-17(19)22-2/h3-13H,1-2H3
InChIKeyXHTYKJAHXFRUHC-UHFFFAOYSA-N
XLogP2.78
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide
CID 11558345
3-[(E)-2-methoxyethenyl]-1-(4-methylphenyl)sulfonylpyrrole
CID 14168434
methyl (2E,4E)-5-[1-(4-methylphenyl)pyrrol-3-yl]penta-2,4-dienoate
CID 143407333
tert-butyl 3-[1-(4-phenylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate
CID 66646173
3-[(Z)-2-diethoxyphosphoryl-2-(2-methoxyethoxy)ethenyl]-1-(4-methylphenyl)sulfonylpyrrole
CID 102188690
(E)-N-hydroxy-3-[1-[4-(6-methoxy-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 15985847
tert-butyl (E)-3-[1-[4-(dimethylamino)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate
CID 66646108
3-buta-1,3-dien-2-yl-1-(4-methylphenyl)sulfonylpyrrole
CID 139226054
N-hydroxy-3-[1-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 91141363
N-[(2R)-1-methoxypropan-2-yl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide
CID 95305472
tert-butyl 3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate
CID 66646056
methyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate
CID 10934043

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]penta-2,4-dienoate?
The IUPAC name of methyl 5-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]penta-2,4-dienoate (CID 76539655) is methyl 5-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]penta-2,4-dienoate.
What is the SMILES notation for methyl 5-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]penta-2,4-dienoate?
The canonical SMILES for methyl 5-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]penta-2,4-dienoate is COC(=O)C=CC=Cc1ccn(S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of methyl 5-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]penta-2,4-dienoate?
The InChIKey is XHTYKJAHXFRUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-14-7-9-16(10-8-14)23(20,21)18-12-11-15(13-18)5-3-4-6-17(19)22-2/h3-13H,1-2H3.
What are the key properties of methyl 5-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]penta-2,4-dienoate?
methyl 5-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]penta-2,4-dienoate has a molecular weight of 331.39 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]penta-2,4-dienoate is sourced from PubChem (CID 76539655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).