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

C22H27NO4S — CID 134983253

IUPAC(E)-7-[1-(4-methylphenyl)sulfonyl-4-[(E)-3-oxobut-1-enyl]-2,5-dihydropyrrol-2-yl]hept-3-en-2-one
SMILESCC(=O)/C=C/CCCC1C=C(/C=C/C(C)=O)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H27NO4S/c1-17-9-13-22(14-10-17)28(26,27)23-16-20(12-11-19(3)25)15-21(23)8-6-4-5-7-18(2)24/h5,7,9-15,21H,4,6,8,16H2,1-3H3/b7-5+,12-11+
InChIKeyUWCGJYVFMBCVRO-MCZQWLMRSA-N
MW401.53 g/mol
LogP3.76
Rot. Bonds9

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

(E)-7-[1-(4-methylphenyl)sulfonyl-4-[(E)-3-oxobut-1-enyl]-2,5-dihydropyrrol-2-yl]hept-3-en-2-one (PubChem CID 134983253) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is (E)-7-[1-(4-methylphenyl)sulfonyl-4-[(E)-3-oxobut-1-enyl]-2,5-dihydropyrrol-2-yl]hept-3-en-2-one.

Molecular Properties

Compound Name(E)-7-[1-(4-methylphenyl)sulfonyl-4-[(E)-3-oxobut-1-enyl]-2,5-dihydropyrrol-2-yl]hept-3-en-2-one
PubChem CID134983253
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name(E)-7-[1-(4-methylphenyl)sulfonyl-4-[(E)-3-oxobut-1-enyl]-2,5-dihydropyrrol-2-yl]hept-3-en-2-one
SMILESCC(=O)/C=C/CCCC1C=C(/C=C/C(C)=O)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H27NO4S/c1-17-9-13-22(14-10-17)28(26,27)23-16-20(12-11-19(3)25)15-21(23)8-6-4-5-7-18(2)24/h5,7,9-15,21H,4,6,8,16H2,1-3H3/b7-5+,12-11+
InChIKeyUWCGJYVFMBCVRO-MCZQWLMRSA-N
XLogP3.76
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Tosylpiperidin-4-one
CID 560957
1-tosyl-1H-pyrrol-2(5H)-one
CID 13427336
2,5-Dimethyl-1-(toluene-4-sulfonyl)-piperidin-4-one
CID 3109998
1-[1-(benzenesulfonyl)-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 51358989
1-[1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 6609985
1-[2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 11639263
1-[2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 11639374
(E)-N-cyclohexyl-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 2344304
1-[2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 51359004
5-Methyl-1-((4-methylphenyl)sulfonyl)-1,6-dihydro-3(2H)-pyridinone
CID 677384
2-Ethyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 44825799
2-Ethyl-1-[(4-methylphenyl)sulfonyl]azetidin-3-one
CID 550954

Frequently Asked Questions

What is the IUPAC name of (E)-7-[1-(4-methylphenyl)sulfonyl-4-[(E)-3-oxobut-1-enyl]-2,5-dihydropyrrol-2-yl]hept-3-en-2-one?
The IUPAC name of (E)-7-[1-(4-methylphenyl)sulfonyl-4-[(E)-3-oxobut-1-enyl]-2,5-dihydropyrrol-2-yl]hept-3-en-2-one (CID 134983253) is (E)-7-[1-(4-methylphenyl)sulfonyl-4-[(E)-3-oxobut-1-enyl]-2,5-dihydropyrrol-2-yl]hept-3-en-2-one.
What is the SMILES notation for (E)-7-[1-(4-methylphenyl)sulfonyl-4-[(E)-3-oxobut-1-enyl]-2,5-dihydropyrrol-2-yl]hept-3-en-2-one?
The canonical SMILES for (E)-7-[1-(4-methylphenyl)sulfonyl-4-[(E)-3-oxobut-1-enyl]-2,5-dihydropyrrol-2-yl]hept-3-en-2-one is CC(=O)/C=C/CCCC1C=C(/C=C/C(C)=O)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (E)-7-[1-(4-methylphenyl)sulfonyl-4-[(E)-3-oxobut-1-enyl]-2,5-dihydropyrrol-2-yl]hept-3-en-2-one?
The InChIKey is UWCGJYVFMBCVRO-MCZQWLMRSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-17-9-13-22(14-10-17)28(26,27)23-16-20(12-11-19(3)25)15-21(23)8-6-4-5-7-18(2)24/h5,7,9-15,21H,4,6,8,16H2,1-3H3/b7-5+,12-11+.
What are the key properties of (E)-7-[1-(4-methylphenyl)sulfonyl-4-[(E)-3-oxobut-1-enyl]-2,5-dihydropyrrol-2-yl]hept-3-en-2-one?
(E)-7-[1-(4-methylphenyl)sulfonyl-4-[(E)-3-oxobut-1-enyl]-2,5-dihydropyrrol-2-yl]hept-3-en-2-one has a molecular weight of 401.53 g/mol, XLogP of 3.76, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[1-(4-methylphenyl)sulfonyl-4-[(E)-3-oxobut-1-enyl]-2,5-dihydropyrrol-2-yl]hept-3-en-2-one is sourced from PubChem (CID 134983253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).