(4S)-4-hydroxy-2-[[[(2S)-2-(4-methylphenyl)sulfonylbutyl]diazenyl]methyl]cyclopent-2-en-1-one

C17H22N2O4S — CID 168967942

IUPAC(4S)-4-hydroxy-2-[[[(2S)-2-(4-methylphenyl)sulfonylbutyl]diazenyl]methyl]cyclopent-2-en-1-one
SMILESCC[C@@H](C/N=N/CC1=C[C@@H](O)CC1=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H22N2O4S/c1-3-15(24(22,23)16-6-4-12(2)5-7-16)11-19-18-10-13-8-14(20)9-17(13)21/h4-8,14-15,20H,3,9-11H2,1-2H3/b19-18+/t14-,15+/m1/s1
InChIKeyFMOQLUDYIXFHQV-YPWSZFOLSA-N
MW350.44 g/mol
LogP2.26
Rot. Bonds7

About (4S)-4-hydroxy-2-[[[(2S)-2-(4-methylphenyl)sulfonylbutyl]diazenyl]methyl]cyclopent-2-en-1-one

(4S)-4-hydroxy-2-[[[(2S)-2-(4-methylphenyl)sulfonylbutyl]diazenyl]methyl]cyclopent-2-en-1-one (PubChem CID 168967942) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is (4S)-4-hydroxy-2-[[[(2S)-2-(4-methylphenyl)sulfonylbutyl]diazenyl]methyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-hydroxy-2-[[[(2S)-2-(4-methylphenyl)sulfonylbutyl]diazenyl]methyl]cyclopent-2-en-1-one
PubChem CID168967942
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name(4S)-4-hydroxy-2-[[[(2S)-2-(4-methylphenyl)sulfonylbutyl]diazenyl]methyl]cyclopent-2-en-1-one
SMILESCC[C@@H](C/N=N/CC1=C[C@@H](O)CC1=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H22N2O4S/c1-3-15(24(22,23)16-6-4-12(2)5-7-16)11-19-18-10-13-8-14(20)9-17(13)21/h4-8,14-15,20H,3,9-11H2,1-2H3/b19-18+/t14-,15+/m1/s1
InChIKeyFMOQLUDYIXFHQV-YPWSZFOLSA-N
XLogP2.26
TPSA96.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-2-[[2-(4-methylphenyl)sulfonylbutyldiazenyl]methyl]cyclopent-2-en-1-one
CID 168967940
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[[(2R)-2-(4-methylphenyl)sulfonylbutyl]diazenyl]methyl]cyclopent-2-en-1-one
CID 168967937
(4-methylphenyl)sulfonyl (2R)-2-aminobutanoate
CID 175192031
2-fluoro-2-(4-methylphenyl)sulfonylethanol
CID 115030535
1-(1-cyclopropylethylsulfonyl)-4-methylbenzene
CID 135078085
1-[(R)-cyclopropyl(isocyano)methyl]sulfonyl-4-methylbenzene
CID 98229937
ethyl 2-(4-methylphenyl)sulfonylpropanoate
CID 10848678
N-methyl-2-(4-methylphenyl)sulfonylpentan-3-amine
CID 64638612
1-[3,4-bis-(4-methylphenyl)sulfonylbutylsulfonyl]-4-methylbenzene
CID 69003799
1-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpropan-2-ol
CID 10088396
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
(1S)-5,5-diethoxy-3-(4-methylphenyl)sulfonylcyclopent-2-en-1-ol
CID 10616125

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-2-[[[(2S)-2-(4-methylphenyl)sulfonylbutyl]diazenyl]methyl]cyclopent-2-en-1-one?
The IUPAC name of (4S)-4-hydroxy-2-[[[(2S)-2-(4-methylphenyl)sulfonylbutyl]diazenyl]methyl]cyclopent-2-en-1-one (CID 168967942) is (4S)-4-hydroxy-2-[[[(2S)-2-(4-methylphenyl)sulfonylbutyl]diazenyl]methyl]cyclopent-2-en-1-one.
What is the SMILES notation for (4S)-4-hydroxy-2-[[[(2S)-2-(4-methylphenyl)sulfonylbutyl]diazenyl]methyl]cyclopent-2-en-1-one?
The canonical SMILES for (4S)-4-hydroxy-2-[[[(2S)-2-(4-methylphenyl)sulfonylbutyl]diazenyl]methyl]cyclopent-2-en-1-one is CC[C@@H](C/N=N/CC1=C[C@@H](O)CC1=O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4S)-4-hydroxy-2-[[[(2S)-2-(4-methylphenyl)sulfonylbutyl]diazenyl]methyl]cyclopent-2-en-1-one?
The InChIKey is FMOQLUDYIXFHQV-YPWSZFOLSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-3-15(24(22,23)16-6-4-12(2)5-7-16)11-19-18-10-13-8-14(20)9-17(13)21/h4-8,14-15,20H,3,9-11H2,1-2H3/b19-18+/t14-,15+/m1/s1.
What are the key properties of (4S)-4-hydroxy-2-[[[(2S)-2-(4-methylphenyl)sulfonylbutyl]diazenyl]methyl]cyclopent-2-en-1-one?
(4S)-4-hydroxy-2-[[[(2S)-2-(4-methylphenyl)sulfonylbutyl]diazenyl]methyl]cyclopent-2-en-1-one has a molecular weight of 350.44 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-2-[[[(2S)-2-(4-methylphenyl)sulfonylbutyl]diazenyl]methyl]cyclopent-2-en-1-one is sourced from PubChem (CID 168967942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).