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

C21H22ClNO3S — CID 102160955

IUPACN-[(E)-but-2-enyl]-N-[4-(4-chlorophenyl)-4-hydroxybut-2-ynyl]-4-methylbenzenesulfonamide
SMILESC/C=C/CN(CC#CC(O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H22ClNO3S/c1-3-4-15-23(27(25,26)20-13-7-17(2)8-14-20)16-5-6-21(24)18-9-11-19(22)12-10-18/h3-4,7-14,21,24H,15-16H2,1-2H3/b4-3+
InChIKeyIVKZXFBOBGFIGK-ONEGZZNKSA-N
MW403.93 g/mol
LogP3.95
Rot. Bonds6

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

N-[(E)-but-2-enyl]-N-[4-(4-chlorophenyl)-4-hydroxybut-2-ynyl]-4-methylbenzenesulfonamide (PubChem CID 102160955) has the molecular formula C21H22ClNO3S and a molecular weight of 403.93 g/mol. Its IUPAC name is N-[(E)-but-2-enyl]-N-[4-(4-chlorophenyl)-4-hydroxybut-2-ynyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-but-2-enyl]-N-[4-(4-chlorophenyl)-4-hydroxybut-2-ynyl]-4-methylbenzenesulfonamide
PubChem CID102160955
Molecular FormulaC21H22ClNO3S
Molecular Weight403.93 g/mol
Exact Mass403.10
IUPAC NameN-[(E)-but-2-enyl]-N-[4-(4-chlorophenyl)-4-hydroxybut-2-ynyl]-4-methylbenzenesulfonamide
SMILESC/C=C/CN(CC#CC(O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H22ClNO3S/c1-3-4-15-23(27(25,26)20-13-7-17(2)8-14-20)16-5-6-21(24)18-9-11-19(22)12-10-18/h3-4,7-14,21,24H,15-16H2,1-2H3/b4-3+
InChIKeyIVKZXFBOBGFIGK-ONEGZZNKSA-N
XLogP3.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.93
LogP ≤ 53.95
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-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide
CID 132961753
N-[(Z)-but-2-enyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
CID 11608901
N-but-2-ynyl-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide
CID 135020225
N-[(E)-but-2-enyl]-N-[(2E,4E)-hexa-2,4-dienyl]-4-methylbenzenesulfonamide
CID 101256221
N-(4-chlorobut-2-ynyl)-N-[(Z)-hex-2-enyl]-4-methylbenzenesulfonamide
CID 10871520
2-[but-2-enyl-(4-methylphenyl)sulfonylamino]-N-hydroxyacetamide
CID 142683254
N-(4-chlorobut-2-ynyl)-N-[(Z)-4-methoxybut-2-enyl]-4-methylbenzenesulfonamide
CID 10980778
N-[4-hydroxy-4-(4-methylphenyl)but-2-ynyl]-4-methylbenzenesulfonamide
CID 46854177
N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11011363
N-[3-(4-chlorophenyl)prop-2-ynyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 162406563
4-chloro-N-(2-hydroxypropyl)-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
CID 11523464
N-(3-cyclopropylprop-2-ynyl)-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide
CID 135078346

Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-2-enyl]-N-[4-(4-chlorophenyl)-4-hydroxybut-2-ynyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-but-2-enyl]-N-[4-(4-chlorophenyl)-4-hydroxybut-2-ynyl]-4-methylbenzenesulfonamide (CID 102160955) is N-[(E)-but-2-enyl]-N-[4-(4-chlorophenyl)-4-hydroxybut-2-ynyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-but-2-enyl]-N-[4-(4-chlorophenyl)-4-hydroxybut-2-ynyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-but-2-enyl]-N-[4-(4-chlorophenyl)-4-hydroxybut-2-ynyl]-4-methylbenzenesulfonamide is C/C=C/CN(CC#CC(O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(E)-but-2-enyl]-N-[4-(4-chlorophenyl)-4-hydroxybut-2-ynyl]-4-methylbenzenesulfonamide?
The InChIKey is IVKZXFBOBGFIGK-ONEGZZNKSA-N. The full InChI is InChI=1S/C21H22ClNO3S/c1-3-4-15-23(27(25,26)20-13-7-17(2)8-14-20)16-5-6-21(24)18-9-11-19(22)12-10-18/h3-4,7-14,21,24H,15-16H2,1-2H3/b4-3+.
What are the key properties of N-[(E)-but-2-enyl]-N-[4-(4-chlorophenyl)-4-hydroxybut-2-ynyl]-4-methylbenzenesulfonamide?
N-[(E)-but-2-enyl]-N-[4-(4-chlorophenyl)-4-hydroxybut-2-ynyl]-4-methylbenzenesulfonamide has a molecular weight of 403.93 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-2-enyl]-N-[4-(4-chlorophenyl)-4-hydroxybut-2-ynyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102160955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).