N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide

C19H22ClNO4S — CID 132961753

IUPACN-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C/C=C\CO)CC(O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H22ClNO4S/c1-15-4-10-18(11-5-15)26(24,25)21(12-2-3-13-22)14-19(23)16-6-8-17(20)9-7-16/h2-11,19,22-23H,12-14H2,1H3/b3-2-
InChIKeyWDHWGJBYFGNYOD-IHWYPQMZSA-N
MW395.91 g/mol
LogP2.92
Rot. Bonds8

About N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide

N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide (PubChem CID 132961753) has the molecular formula C19H22ClNO4S and a molecular weight of 395.91 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide
PubChem CID132961753
Molecular FormulaC19H22ClNO4S
Molecular Weight395.91 g/mol
Exact Mass395.10
IUPAC NameN-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C/C=C\CO)CC(O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H22ClNO4S/c1-15-4-10-18(11-5-15)26(24,25)21(12-2-3-13-22)14-19(23)16-6-8-17(20)9-7-16/h2-11,19,22-23H,12-14H2,1H3/b3-2-
InChIKeyWDHWGJBYFGNYOD-IHWYPQMZSA-N
XLogP2.92
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-but-2-enyl]-N-[4-(4-chlorophenyl)-4-hydroxybut-2-ynyl]-4-methylbenzenesulfonamide
CID 102160955
N-but-2-ynyl-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide
CID 135020225
4-chloro-N-(2-hydroxypropyl)-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
CID 11523464
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-fluoro-N-methylbenzenesulfonamide
CID 109411520
N-[(E)-4-hydroxybut-2-enyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylbenzenesulfonamide
CID 102266545
methyl 4-[[[(Z)-4-hydroxybut-2-enyl]-(4-methylphenyl)sulfonylamino]methyl]benzoate
CID 44541126
N-[2-bromo-2-(4-chlorophenyl)ethyl]-N,4-dimethylbenzenesulfonamide
CID 101495550
N-[(Z)-but-2-enyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
CID 11608901
N-[(2R,3S)-2-hydroxy-3-phenylpent-4-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 25016895
N-[(3,4-dimethoxyphenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-4-methylbenzenesulfonamide
CID 139041059
N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-2-phenylethyl)-4-methylbenzenesulfonamide
CID 102598830
2-(4-chlorophenyl)-1-(4-methylphenyl)ethanol
CID 60798981

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide (CID 132961753) is N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C/C=C\CO)CC(O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide?
The InChIKey is WDHWGJBYFGNYOD-IHWYPQMZSA-N. The full InChI is InChI=1S/C19H22ClNO4S/c1-15-4-10-18(11-5-15)26(24,25)21(12-2-3-13-22)14-19(23)16-6-8-17(20)9-7-16/h2-11,19,22-23H,12-14H2,1H3/b3-2-.
What are the key properties of N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide?
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide has a molecular weight of 395.91 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 132961753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).