(E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hept-3-en-2-one

C20H25NO3S — CID 101369033

IUPAC(E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hept-3-en-2-one
SMILESC=CC1=C(CCC/C=C/C(C)=O)CN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C20H25NO3S/c1-4-18-14-21(15-19(18)9-7-5-6-8-17(3)22)25(23,24)20-12-10-16(2)11-13-20/h4,6,8,10-13H,1,5,7,9,14-15H2,2-3H3/b8-6+
InChIKeyNVQDGPNPJFEKHZ-SOFGYWHQSA-N
MW359.49 g/mol
LogP3.80
Rot. Bonds8

About (E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hept-3-en-2-one

(E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hept-3-en-2-one (PubChem CID 101369033) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is (E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hept-3-en-2-one.

Molecular Properties

Compound Name(E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hept-3-en-2-one
PubChem CID101369033
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name(E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hept-3-en-2-one
SMILESC=CC1=C(CCC/C=C/C(C)=O)CN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C20H25NO3S/c1-4-18-14-21(15-19(18)9-7-5-6-8-17(3)22)25(23,24)20-12-10-16(2)11-13-20/h4,6,8,10-13H,1,5,7,9,14-15H2,2-3H3/b8-6+
InChIKeyNVQDGPNPJFEKHZ-SOFGYWHQSA-N
XLogP3.80
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hept-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hept-3-en-2-one?
The IUPAC name of (E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hept-3-en-2-one (CID 101369033) is (E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hept-3-en-2-one.
What is the SMILES notation for (E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hept-3-en-2-one?
The canonical SMILES for (E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hept-3-en-2-one is C=CC1=C(CCC/C=C/C(C)=O)CN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of (E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hept-3-en-2-one?
The InChIKey is NVQDGPNPJFEKHZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-4-18-14-21(15-19(18)9-7-5-6-8-17(3)22)25(23,24)20-12-10-16(2)11-13-20/h4,6,8,10-13H,1,5,7,9,14-15H2,2-3H3/b8-6+.
What are the key properties of (E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hept-3-en-2-one?
(E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hept-3-en-2-one has a molecular weight of 359.49 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hept-3-en-2-one is sourced from PubChem (CID 101369033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).