4-methyl-N-[(E)-4-oxopent-2-enyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide

C21H21NO3S — CID 134881165

IUPAC4-methyl-N-[(E)-4-oxopent-2-enyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide
SMILESCC(=O)/C=C/CN(CC#Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H21NO3S/c1-18-12-14-21(15-13-18)26(24,25)22(16-6-8-19(2)23)17-7-11-20-9-4-3-5-10-20/h3-6,8-10,12-15H,16-17H2,1-2H3/b8-6+
InChIKeyHZGOVHMSJCYHSB-SOFGYWHQSA-N
MW367.47 g/mol
LogP3.18
Rot. Bonds6

About 4-methyl-N-[(E)-4-oxopent-2-enyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide

4-methyl-N-[(E)-4-oxopent-2-enyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide (PubChem CID 134881165) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is 4-methyl-N-[(E)-4-oxopent-2-enyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(E)-4-oxopent-2-enyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide
PubChem CID134881165
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name4-methyl-N-[(E)-4-oxopent-2-enyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide
SMILESCC(=O)/C=C/CN(CC#Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H21NO3S/c1-18-12-14-21(15-13-18)26(24,25)22(16-6-8-19(2)23)17-7-11-20-9-4-3-5-10-20/h3-6,8-10,12-15H,16-17H2,1-2H3/b8-6+
InChIKeyHZGOVHMSJCYHSB-SOFGYWHQSA-N
XLogP3.18
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(E)-4-oxopent-2-enyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(E)-4-oxopent-2-enyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide (CID 134881165) is 4-methyl-N-[(E)-4-oxopent-2-enyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(E)-4-oxopent-2-enyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(E)-4-oxopent-2-enyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide is CC(=O)/C=C/CN(CC#Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-[(E)-4-oxopent-2-enyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
The InChIKey is HZGOVHMSJCYHSB-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-18-12-14-21(15-13-18)26(24,25)22(16-6-8-19(2)23)17-7-11-20-9-4-3-5-10-20/h3-6,8-10,12-15H,16-17H2,1-2H3/b8-6+.
What are the key properties of 4-methyl-N-[(E)-4-oxopent-2-enyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
4-methyl-N-[(E)-4-oxopent-2-enyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide has a molecular weight of 367.47 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(E)-4-oxopent-2-enyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide is sourced from PubChem (CID 134881165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).