N-but-2-ynyl-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide

C15H19NO3S — CID 135020225

IUPACN-but-2-ynyl-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide
SMILESCC#CCN(C/C=C\CO)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H19NO3S/c1-3-4-11-16(12-5-6-13-17)20(18,19)15-9-7-14(2)8-10-15/h5-10,17H,11-13H2,1-2H3/b6-5-
InChIKeyALOMXSLCJGXMIA-WAYWQWQTSA-N
MW293.39 g/mol
LogP1.56
Rot. Bonds6

About N-but-2-ynyl-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide

N-but-2-ynyl-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide (PubChem CID 135020225) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is N-but-2-ynyl-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-but-2-ynyl-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide
PubChem CID135020225
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC NameN-but-2-ynyl-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide
SMILESCC#CCN(C/C=C\CO)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H19NO3S/c1-3-4-11-16(12-5-6-13-17)20(18,19)15-9-7-14(2)8-10-15/h5-10,17H,11-13H2,1-2H3/b6-5-
InChIKeyALOMXSLCJGXMIA-WAYWQWQTSA-N
XLogP1.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11011363
N-(4-chlorobut-2-ynyl)-N-[(Z)-hex-2-enyl]-4-methylbenzenesulfonamide
CID 10871520
N-but-2-ynyl-N-hex-5-enyl-4-methylbenzenesulfonamide
CID 101013408
N-but-2-ynyl-N-(3-cyclohexylideneprop-2-enyl)-4-methylbenzenesulfonamide
CID 134867106
N-(4-chlorobut-2-ynyl)-N-[(Z)-4-methoxybut-2-enyl]-4-methylbenzenesulfonamide
CID 10980778
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide
CID 132961753
methyl 4-[[[(Z)-4-hydroxybut-2-enyl]-(4-methylphenyl)sulfonylamino]methyl]benzoate
CID 44541126
N-[(Z)-but-2-enyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
CID 11608901
N-(3-cyclopropylprop-2-ynyl)-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide
CID 135078346
N-but-2-ynyl-N-[(2,3-dibutylcycloprop-2-en-1-yl)methyl]-4-methylbenzenesulfonamide
CID 46862062
N-(5,5-diphenylpent-4-en-2-ynyl)-4-methyl-N-[(2E)-penta-2,4-dienyl]benzenesulfonamide
CID 46176955
N-[(E)-but-2-enyl]-N-[4-(4-chlorophenyl)-4-hydroxybut-2-ynyl]-4-methylbenzenesulfonamide
CID 102160955

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-but-2-ynyl-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide (CID 135020225) is N-but-2-ynyl-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-but-2-ynyl-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-but-2-ynyl-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide is CC#CCN(C/C=C\CO)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-but-2-ynyl-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide?
The InChIKey is ALOMXSLCJGXMIA-WAYWQWQTSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-3-4-11-16(12-5-6-13-17)20(18,19)15-9-7-14(2)8-10-15/h5-10,17H,11-13H2,1-2H3/b6-5-.
What are the key properties of N-but-2-ynyl-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide?
N-but-2-ynyl-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide has a molecular weight of 293.39 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 135020225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).