1-[(3S)-3-[(E)-but-2-enyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-4-yl]ethanone

C17H21NO3S — CID 139148474

IUPAC1-[(3S)-3-[(E)-but-2-enyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-4-yl]ethanone
SMILESC/C=C/C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C=C1C(C)=O
InChIInChI=1S/C17H21NO3S/c1-4-5-6-15-11-18(12-17(15)14(3)19)22(20,21)16-9-7-13(2)8-10-16/h4-5,7-10,12,15H,6,11H2,1-3H3/b5-4+/t15-/m1/s1
InChIKeyTVGQLDNVNBYJPP-MBVDDHJVSA-N
MW319.43 g/mol
LogP3.05
Rot. Bonds5

About 1-[(3S)-3-[(E)-but-2-enyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-4-yl]ethanone

1-[(3S)-3-[(E)-but-2-enyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-4-yl]ethanone (PubChem CID 139148474) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-[(3S)-3-[(E)-but-2-enyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[(E)-but-2-enyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-4-yl]ethanone
PubChem CID139148474
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name1-[(3S)-3-[(E)-but-2-enyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-4-yl]ethanone
SMILESC/C=C/C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C=C1C(C)=O
InChIInChI=1S/C17H21NO3S/c1-4-5-6-15-11-18(12-17(15)14(3)19)22(20,21)16-9-7-13(2)8-10-16/h4-5,7-10,12,15H,6,11H2,1-3H3/b5-4+/t15-/m1/s1
InChIKeyTVGQLDNVNBYJPP-MBVDDHJVSA-N
XLogP3.05
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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[3,3-dimethyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-4-yl]-(4-fluorophenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(E)-but-2-enyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-4-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[(E)-but-2-enyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-4-yl]ethanone (CID 139148474) is 1-[(3S)-3-[(E)-but-2-enyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-4-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[(E)-but-2-enyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-4-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[(E)-but-2-enyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-4-yl]ethanone is C/C=C/C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C=C1C(C)=O.
What is the InChIKey of 1-[(3S)-3-[(E)-but-2-enyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-4-yl]ethanone?
The InChIKey is TVGQLDNVNBYJPP-MBVDDHJVSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-4-5-6-15-11-18(12-17(15)14(3)19)22(20,21)16-9-7-13(2)8-10-16/h4-5,7-10,12,15H,6,11H2,1-3H3/b5-4+/t15-/m1/s1.
What are the key properties of 1-[(3S)-3-[(E)-but-2-enyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-4-yl]ethanone?
1-[(3S)-3-[(E)-but-2-enyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-4-yl]ethanone has a molecular weight of 319.43 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(E)-but-2-enyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-4-yl]ethanone is sourced from PubChem (CID 139148474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).