(NE)-N-(3-butyl-1-cyclohexyl-4-cyclohexyliminoazetidin-2-ylidene)-4-methylbenzenesulfonamide

C26H39N3O2S — CID 135064007

IUPAC(NE)-N-(3-butyl-1-cyclohexyl-4-cyclohexyliminoazetidin-2-ylidene)-4-methylbenzenesulfonamide
SMILESCCCCC1/C(=N\C2CCCCC2)N(C2CCCCC2)/C1=N/S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H39N3O2S/c1-3-4-15-24-25(27-21-11-7-5-8-12-21)29(22-13-9-6-10-14-22)26(24)28-32(30,31)23-18-16-20(2)17-19-23/h16-19,21-22,24H,3-15H2,1-2H3/b27-25+,28-26+
InChIKeySNJGHZPQCOVSNI-NBHCHVEOSA-N
MW457.68 g/mol
LogP6.27
Rot. Bonds7

About (NE)-N-(3-butyl-1-cyclohexyl-4-cyclohexyliminoazetidin-2-ylidene)-4-methylbenzenesulfonamide

(NE)-N-(3-butyl-1-cyclohexyl-4-cyclohexyliminoazetidin-2-ylidene)-4-methylbenzenesulfonamide (PubChem CID 135064007) has the molecular formula C26H39N3O2S and a molecular weight of 457.68 g/mol. Its IUPAC name is (NE)-N-(3-butyl-1-cyclohexyl-4-cyclohexyliminoazetidin-2-ylidene)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-(3-butyl-1-cyclohexyl-4-cyclohexyliminoazetidin-2-ylidene)-4-methylbenzenesulfonamide
PubChem CID135064007
Molecular FormulaC26H39N3O2S
Molecular Weight457.68 g/mol
Exact Mass457.28
IUPAC Name(NE)-N-(3-butyl-1-cyclohexyl-4-cyclohexyliminoazetidin-2-ylidene)-4-methylbenzenesulfonamide
SMILESCCCCC1/C(=N\C2CCCCC2)N(C2CCCCC2)/C1=N/S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H39N3O2S/c1-3-4-15-24-25(27-21-11-7-5-8-12-21)29(22-13-9-6-10-14-22)26(24)28-32(30,31)23-18-16-20(2)17-19-23/h16-19,21-22,24H,3-15H2,1-2H3/b27-25+,28-26+
InChIKeySNJGHZPQCOVSNI-NBHCHVEOSA-N
XLogP6.27
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.68
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
(NE)-N-[cyclohexyl-[(E)-hex-1-enyl]-λ4-sulfanylidene]-4-methylbenzenesulfonamide
CID 134874447
N-(3-cyclohexyl-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)-4-ethylbenzenesulfonamide
CID 4520715
(NE)-4-methyl-N-pentylidenebenzenesulfonamide
CID 10911631
(NZ)-4-methyl-N-pentylidenebenzenesulfonamide
CID 134996221
[(2S,3R)-3-butyl-2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 102507295
N-(1-ethylpyrrolidin-2-ylidene)-4-methylbenzenesulfonamide
CID 3079975
N-(4-chlorophenyl)-2-[(5R)-3-cyclohexyl-2-(4-methylphenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 51670297
2-[(5S)-3-cyclohexyl-2-(4-fluorophenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 51663556
2-[(5R)-3-cyclohexyl-2-(4-methylphenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
CID 51858935
(4R,5R)-4-butyl-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 102398654

Frequently Asked Questions

What is the IUPAC name of (NE)-N-(3-butyl-1-cyclohexyl-4-cyclohexyliminoazetidin-2-ylidene)-4-methylbenzenesulfonamide?
The IUPAC name of (NE)-N-(3-butyl-1-cyclohexyl-4-cyclohexyliminoazetidin-2-ylidene)-4-methylbenzenesulfonamide (CID 135064007) is (NE)-N-(3-butyl-1-cyclohexyl-4-cyclohexyliminoazetidin-2-ylidene)-4-methylbenzenesulfonamide.
What is the SMILES notation for (NE)-N-(3-butyl-1-cyclohexyl-4-cyclohexyliminoazetidin-2-ylidene)-4-methylbenzenesulfonamide?
The canonical SMILES for (NE)-N-(3-butyl-1-cyclohexyl-4-cyclohexyliminoazetidin-2-ylidene)-4-methylbenzenesulfonamide is CCCCC1/C(=N\C2CCCCC2)N(C2CCCCC2)/C1=N/S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (NE)-N-(3-butyl-1-cyclohexyl-4-cyclohexyliminoazetidin-2-ylidene)-4-methylbenzenesulfonamide?
The InChIKey is SNJGHZPQCOVSNI-NBHCHVEOSA-N. The full InChI is InChI=1S/C26H39N3O2S/c1-3-4-15-24-25(27-21-11-7-5-8-12-21)29(22-13-9-6-10-14-22)26(24)28-32(30,31)23-18-16-20(2)17-19-23/h16-19,21-22,24H,3-15H2,1-2H3/b27-25+,28-26+.
What are the key properties of (NE)-N-(3-butyl-1-cyclohexyl-4-cyclohexyliminoazetidin-2-ylidene)-4-methylbenzenesulfonamide?
(NE)-N-(3-butyl-1-cyclohexyl-4-cyclohexyliminoazetidin-2-ylidene)-4-methylbenzenesulfonamide has a molecular weight of 457.68 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(3-butyl-1-cyclohexyl-4-cyclohexyliminoazetidin-2-ylidene)-4-methylbenzenesulfonamide is sourced from PubChem (CID 135064007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).