3-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]benzonitrile

C20H18N2O3S — CID 25671840

IUPAC3-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]benzonitrile
SMILESC1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)/C=C/C3=CC(=CC=C3)C#N
InChIInChI=1S/C20H18N2O3S/c21-15-17-5-3-4-16(14-17)6-11-20(23)18-7-9-19(10-8-18)26(24,25)22-12-1-2-13-22/h3-11,14H,1-2,12-13H2/b11-6+
InChIKeyYDEPYCNNXFHMQB-IZZDOVSWSA-N
MW366.40 g/mol
LogP3.00
Rot. Bonds5

About 3-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]benzonitrile

3-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]benzonitrile (PubChem CID 25671840) has the molecular formula C20H18N2O3S and a molecular weight of 366.40 g/mol. Its IUPAC name is 3-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]benzonitrile.

Molecular Properties

Compound Name3-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]benzonitrile
PubChem CID25671840
Molecular FormulaC20H18N2O3S
Molecular Weight366.40 g/mol
Exact Mass366.10
IUPAC Name3-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]benzonitrile
SMILESC1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)/C=C/C3=CC(=CC=C3)C#N
InChIInChI=1S/C20H18N2O3S/c21-15-17-5-3-4-16(14-17)6-11-20(23)18-7-9-19(10-8-18)26(24,25)22-12-1-2-13-22/h3-11,14H,1-2,12-13H2/b11-6+
InChIKeyYDEPYCNNXFHMQB-IZZDOVSWSA-N
XLogP3.00
TPSA86.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity672

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Bis[3-(pyrrolidin-1-ylsulfonyl)phenyl]methanone
CID 1205752
4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dipropylbenzenesulfonamide
CID 155518968
4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dipentylbenzenesulfonamide
CID 155527580
1-(4-(Pyrrolidin-1-ylsulfonyl)phenyl)ethanone
CID 787672
4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide
CID 25979312
4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 51531440
4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]benzenesulfonamide
CID 155516326
4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N-cyclopropylbenzenesulfonamide
CID 155558593
N,N-dibutyl-4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]benzenesulfonamide
CID 155562013
4-acetyl-N,N-bis(2-cyanoethyl)benzenesulfonamide
CID 1934742
[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-phenylmethanone
CID 46930015
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
CID 46930113

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]benzonitrile?
The IUPAC name of 3-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]benzonitrile (CID 25671840) is 3-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]benzonitrile.
What is the SMILES notation for 3-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]benzonitrile?
The canonical SMILES for 3-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]benzonitrile is C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)/C=C/C3=CC(=CC=C3)C#N.
What is the InChIKey of 3-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]benzonitrile?
The InChIKey is YDEPYCNNXFHMQB-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H18N2O3S/c21-15-17-5-3-4-16(14-17)6-11-20(23)18-7-9-19(10-8-18)26(24,25)22-12-1-2-13-22/h3-11,14H,1-2,12-13H2/b11-6+.
What are the key properties of 3-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]benzonitrile?
3-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]benzonitrile has a molecular weight of 366.40 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]benzonitrile is sourced from PubChem (CID 25671840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).