1-[1-(4-methylphenyl)prop-2-enylsulfonyl]pyrrole

C14H15NO2S — CID 174447347

IUPAC1-[1-(4-methylphenyl)prop-2-enylsulfonyl]pyrrole
SMILESC=CC(c1ccc(C)cc1)S(=O)(=O)n1cccc1
InChIInChI=1S/C14H15NO2S/c1-3-14(13-8-6-12(2)7-9-13)18(16,17)15-10-4-5-11-15/h3-11,14H,1H2,2H3
InChIKeyFYCRZVBNZQWWIW-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.90
Rot. Bonds4

About 1-[1-(4-methylphenyl)prop-2-enylsulfonyl]pyrrole

1-[1-(4-methylphenyl)prop-2-enylsulfonyl]pyrrole (PubChem CID 174447347) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)prop-2-enylsulfonyl]pyrrole.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)prop-2-enylsulfonyl]pyrrole
PubChem CID174447347
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name1-[1-(4-methylphenyl)prop-2-enylsulfonyl]pyrrole
SMILESC=CC(c1ccc(C)cc1)S(=O)(=O)n1cccc1
InChIInChI=1S/C14H15NO2S/c1-3-14(13-8-6-12(2)7-9-13)18(16,17)15-10-4-5-11-15/h3-11,14H,1H2,2H3
InChIKeyFYCRZVBNZQWWIW-UHFFFAOYSA-N
XLogP2.90
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)prop-2-enylsulfonyl]pyrrole?
The IUPAC name of 1-[1-(4-methylphenyl)prop-2-enylsulfonyl]pyrrole (CID 174447347) is 1-[1-(4-methylphenyl)prop-2-enylsulfonyl]pyrrole.
What is the SMILES notation for 1-[1-(4-methylphenyl)prop-2-enylsulfonyl]pyrrole?
The canonical SMILES for 1-[1-(4-methylphenyl)prop-2-enylsulfonyl]pyrrole is C=CC(c1ccc(C)cc1)S(=O)(=O)n1cccc1.
What is the InChIKey of 1-[1-(4-methylphenyl)prop-2-enylsulfonyl]pyrrole?
The InChIKey is FYCRZVBNZQWWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-3-14(13-8-6-12(2)7-9-13)18(16,17)15-10-4-5-11-15/h3-11,14H,1H2,2H3.
What are the key properties of 1-[1-(4-methylphenyl)prop-2-enylsulfonyl]pyrrole?
1-[1-(4-methylphenyl)prop-2-enylsulfonyl]pyrrole has a molecular weight of 261.35 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)prop-2-enylsulfonyl]pyrrole is sourced from PubChem (CID 174447347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).