N-[(E)-4-hydroxybut-2-enyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylbenzenesulfonamide

C19H23NO4S — CID 102266545

IUPACN-[(E)-4-hydroxybut-2-enyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C/C=C/CO)[C@@H](CO)c2ccccc2)cc1
InChIInChI=1S/C19H23NO4S/c1-16-9-11-18(12-10-16)25(23,24)20(13-5-6-14-21)19(15-22)17-7-3-2-4-8-17/h2-12,19,21-22H,13-15H2,1H3/b6-5+/t19-/m0/s1
InChIKeyLLBUELOTOFCGGY-UEKDZROGSA-N
MW361.46 g/mol
LogP2.27
Rot. Bonds8

About N-[(E)-4-hydroxybut-2-enyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylbenzenesulfonamide

N-[(E)-4-hydroxybut-2-enyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylbenzenesulfonamide (PubChem CID 102266545) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is N-[(E)-4-hydroxybut-2-enyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-4-hydroxybut-2-enyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylbenzenesulfonamide
PubChem CID102266545
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC NameN-[(E)-4-hydroxybut-2-enyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C/C=C/CO)[C@@H](CO)c2ccccc2)cc1
InChIInChI=1S/C19H23NO4S/c1-16-9-11-18(12-10-16)25(23,24)20(13-5-6-14-21)19(15-22)17-7-3-2-4-8-17/h2-12,19,21-22H,13-15H2,1H3/b6-5+/t19-/m0/s1
InChIKeyLLBUELOTOFCGGY-UEKDZROGSA-N
XLogP2.27
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 52.27
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

tert-butyl (E)-5-[[(1S)-2-hydroxy-1-phenylethyl]-(4-methylphenyl)sulfonylamino]pent-2-enoate
CID 11554109
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide
CID 132961753
N-but-2-ynyl-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide
CID 135020225
N-[(E)-1,5-diphenylpent-4-enyl]-N,4-dimethylbenzenesulfonamide
CID 177370389
N-benzyl-4-methyl-N-(1-phenylprop-2-enyl)benzenesulfonamide
CID 72966793
4-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-3-methylbenzoic acid
CID 66978883
N-[(Z)-1-[bis(benzenesulfonyl)amino]prop-1-enyl]-N,4-dimethylbenzenesulfonamide
CID 122208308
N-(3-hydroxy-1-phenylpropyl)-N-methylbenzenesulfonamide
CID 69444505
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methyl-N-(4-methylpent-3-enyl)benzenesulfonamide
CID 10667955
N-[(1R,2R)-2-chloro-1-ethoxy-3-hydroxypropyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 135064477
5-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-2-methoxybenzoic acid
CID 77283495
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-N-[(1R)-1-phenylethyl]acetamide
CID 2482590

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-hydroxybut-2-enyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-4-hydroxybut-2-enyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylbenzenesulfonamide (CID 102266545) is N-[(E)-4-hydroxybut-2-enyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-4-hydroxybut-2-enyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-4-hydroxybut-2-enyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C/C=C/CO)[C@@H](CO)c2ccccc2)cc1.
What is the InChIKey of N-[(E)-4-hydroxybut-2-enyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylbenzenesulfonamide?
The InChIKey is LLBUELOTOFCGGY-UEKDZROGSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-16-9-11-18(12-10-16)25(23,24)20(13-5-6-14-21)19(15-22)17-7-3-2-4-8-17/h2-12,19,21-22H,13-15H2,1H3/b6-5+/t19-/m0/s1.
What are the key properties of N-[(E)-4-hydroxybut-2-enyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylbenzenesulfonamide?
N-[(E)-4-hydroxybut-2-enyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylbenzenesulfonamide has a molecular weight of 361.46 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-hydroxybut-2-enyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102266545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).