N-benzyl-3-[(E)-4-hydroxy-3-oxobut-1-enyl]benzenesulfonamide

C17H17NO4S — CID 159114117

IUPACN-benzyl-3-[(E)-4-hydroxy-3-oxobut-1-enyl]benzenesulfonamide
SMILESO=C(/C=C/c1cccc(S(=O)(=O)NCc2ccccc2)c1)CO
InChIInChI=1S/C17H17NO4S/c19-13-16(20)10-9-14-7-4-8-17(11-14)23(21,22)18-12-15-5-2-1-3-6-15/h1-11,18-19H,12-13H2/b10-9+
InChIKeyTVCBRPXNTJVCSD-MDZDMXLPSA-N
MW331.39 g/mol
LogP1.74
Rot. Bonds7

About N-benzyl-3-[(E)-4-hydroxy-3-oxobut-1-enyl]benzenesulfonamide

N-benzyl-3-[(E)-4-hydroxy-3-oxobut-1-enyl]benzenesulfonamide (PubChem CID 159114117) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is N-benzyl-3-[(E)-4-hydroxy-3-oxobut-1-enyl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-3-[(E)-4-hydroxy-3-oxobut-1-enyl]benzenesulfonamide
PubChem CID159114117
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC NameN-benzyl-3-[(E)-4-hydroxy-3-oxobut-1-enyl]benzenesulfonamide
SMILESO=C(/C=C/c1cccc(S(=O)(=O)NCc2ccccc2)c1)CO
InChIInChI=1S/C17H17NO4S/c19-13-16(20)10-9-14-7-4-8-17(11-14)23(21,22)18-12-15-5-2-1-3-6-15/h1-11,18-19H,12-13H2/b10-9+
InChIKeyTVCBRPXNTJVCSD-MDZDMXLPSA-N
XLogP1.74
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(benzylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019640
3-[(E)-4-hydroxy-3-oxobut-1-enyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
CID 159858709
(E)-3-[3-(2-phenylethylsulfamoyl)phenyl]prop-2-enoic acid
CID 22492494
N-[4-(benzylsulfamoyl)phenyl]-3-phenylprop-2-enamide
CID 4928891
3-[3-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019525
N-benzyl-3-(hydrazinecarbonyl)benzenesulfonamide
CID 2442245
N-benzyl-3-chlorobenzenesulfonamide
CID 2405255
3-[4-(benzylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 5176366
3-[3-[(3-amino-3-oxopropyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907979
3-[3-(2-acetamidoethylsulfamoyl)phenyl]prop-2-enoic acid
CID 76907873
3-[3-(benzhydrylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019562
3-[3-(propan-2-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 54971829

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(E)-4-hydroxy-3-oxobut-1-enyl]benzenesulfonamide?
The IUPAC name of N-benzyl-3-[(E)-4-hydroxy-3-oxobut-1-enyl]benzenesulfonamide (CID 159114117) is N-benzyl-3-[(E)-4-hydroxy-3-oxobut-1-enyl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-3-[(E)-4-hydroxy-3-oxobut-1-enyl]benzenesulfonamide?
The canonical SMILES for N-benzyl-3-[(E)-4-hydroxy-3-oxobut-1-enyl]benzenesulfonamide is O=C(/C=C/c1cccc(S(=O)(=O)NCc2ccccc2)c1)CO.
What is the InChIKey of N-benzyl-3-[(E)-4-hydroxy-3-oxobut-1-enyl]benzenesulfonamide?
The InChIKey is TVCBRPXNTJVCSD-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H17NO4S/c19-13-16(20)10-9-14-7-4-8-17(11-14)23(21,22)18-12-15-5-2-1-3-6-15/h1-11,18-19H,12-13H2/b10-9+.
What are the key properties of N-benzyl-3-[(E)-4-hydroxy-3-oxobut-1-enyl]benzenesulfonamide?
N-benzyl-3-[(E)-4-hydroxy-3-oxobut-1-enyl]benzenesulfonamide has a molecular weight of 331.39 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(E)-4-hydroxy-3-oxobut-1-enyl]benzenesulfonamide is sourced from PubChem (CID 159114117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).