[3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] 4-cyanobenzenesulfonate

C22H24N2O4S — CID 7201143

IUPAC[3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] 4-cyanobenzenesulfonate
SMILESCC[C@]1(c2cccc(OS(=O)(=O)c3ccc(C#N)cc3)c2)CCCCN(C)C1=O
InChIInChI=1S/C22H24N2O4S/c1-3-22(13-4-5-14-24(2)21(22)25)18-7-6-8-19(15-18)28-29(26,27)20-11-9-17(16-23)10-12-20/h6-12,15H,3-5,13-14H2,1-2H3/t22-/m1/s1
InChIKeyPZBZTBWJXULYBP-JOCHJYFZSA-N
MW412.51 g/mol
LogP3.62
Rot. Bonds5

About [3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] 4-cyanobenzenesulfonate

[3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] 4-cyanobenzenesulfonate (PubChem CID 7201143) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is [3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] 4-cyanobenzenesulfonate.

Molecular Properties

Compound Name[3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] 4-cyanobenzenesulfonate
PubChem CID7201143
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name[3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] 4-cyanobenzenesulfonate
SMILESCC[C@]1(c2cccc(OS(=O)(=O)c3ccc(C#N)cc3)c2)CCCCN(C)C1=O
InChIInChI=1S/C22H24N2O4S/c1-3-22(13-4-5-14-24(2)21(22)25)18-7-6-8-19(15-18)28-29(26,27)20-11-9-17(16-23)10-12-20/h6-12,15H,3-5,13-14H2,1-2H3/t22-/m1/s1
InChIKeyPZBZTBWJXULYBP-JOCHJYFZSA-N
XLogP3.62
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] cyclohexanecarboxylate
CID 6976911
[3-(1-methylpiperidine-4-carbonyl)phenyl] 4-cyanobenzenesulfonate
CID 23499279
2-[3-[(3S)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenoxy]-4-(imidazol-1-ylmethyl)benzonitrile
CID 10862882
4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile
CID 10896013
2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[1-hydroxy-1-(1H-imidazol-5-yl)ethyl]benzonitrile
CID 70160966
2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[1-hydroxy-2-(3-methylimidazol-4-yl)ethyl]benzonitrile
CID 68747768
(3R)-3-(3-methoxyphenyl)-1,3-dimethylazepan-2-one
CID 11831761
(3-cyanophenyl) 3,4-difluorobenzenesulfonate
CID 51169234
ethyl 4-cyanobenzenesulfonate
CID 10878452
(3-cyanophenyl) 3-chlorobenzenesulfonate
CID 51169238
(4-cyanophenyl) 4-ethynylbenzenesulfonate
CID 154972106
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzenesulfonate
CID 24622330

Frequently Asked Questions

What is the IUPAC name of [3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] 4-cyanobenzenesulfonate?
The IUPAC name of [3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] 4-cyanobenzenesulfonate (CID 7201143) is [3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] 4-cyanobenzenesulfonate.
What is the SMILES notation for [3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] 4-cyanobenzenesulfonate?
The canonical SMILES for [3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] 4-cyanobenzenesulfonate is CC[C@]1(c2cccc(OS(=O)(=O)c3ccc(C#N)cc3)c2)CCCCN(C)C1=O.
What is the InChIKey of [3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] 4-cyanobenzenesulfonate?
The InChIKey is PZBZTBWJXULYBP-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-3-22(13-4-5-14-24(2)21(22)25)18-7-6-8-19(15-18)28-29(26,27)20-11-9-17(16-23)10-12-20/h6-12,15H,3-5,13-14H2,1-2H3/t22-/m1/s1.
What are the key properties of [3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] 4-cyanobenzenesulfonate?
[3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] 4-cyanobenzenesulfonate has a molecular weight of 412.51 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3R)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] 4-cyanobenzenesulfonate is sourced from PubChem (CID 7201143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).