(1-cyclohexylideneethylamino) 4-butan-2-ylbenzenesulfonate

C18H27NO3S — CID 123522518

IUPAC(1-cyclohexylideneethylamino) 4-butan-2-ylbenzenesulfonate
SMILESCCC(C)c1ccc(S(=O)(=O)ONC(C)=C2CCCCC2)cc1
InChIInChI=1S/C18H27NO3S/c1-4-14(2)16-10-12-18(13-11-16)23(20,21)22-19-15(3)17-8-6-5-7-9-17/h10-14,19H,4-9H2,1-3H3
InChIKeyTYYBGWWLEUCUMD-UHFFFAOYSA-N
MW337.49 g/mol
LogP4.65
Rot. Bonds6

About (1-cyclohexylideneethylamino) 4-butan-2-ylbenzenesulfonate

(1-cyclohexylideneethylamino) 4-butan-2-ylbenzenesulfonate (PubChem CID 123522518) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is (1-cyclohexylideneethylamino) 4-butan-2-ylbenzenesulfonate.

Molecular Properties

Compound Name(1-cyclohexylideneethylamino) 4-butan-2-ylbenzenesulfonate
PubChem CID123522518
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name(1-cyclohexylideneethylamino) 4-butan-2-ylbenzenesulfonate
SMILESCCC(C)c1ccc(S(=O)(=O)ONC(C)=C2CCCCC2)cc1
InChIInChI=1S/C18H27NO3S/c1-4-14(2)16-10-12-18(13-11-16)23(20,21)22-19-15(3)17-8-6-5-7-9-17/h10-14,19H,4-9H2,1-3H3
InChIKeyTYYBGWWLEUCUMD-UHFFFAOYSA-N
XLogP4.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

butan-2-yl 4-butan-2-ylbenzenesulfonate
CID 20754274
2,2-dimethylpropyl 4-butan-2-ylbenzenesulfonate
CID 18731090
4-butan-2-yl-N-[4-[(4-butan-2-ylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 25042708
4-butan-2-yl-N-methylbenzenesulfonamide
CID 19684297
(2-methyl-1,3-dioxolan-2-yl)methyl 4-butan-2-ylbenzenesulfonate
CID 59751592
4-[(2R)-butan-2-yl]benzenesulfonate
CID 140600971
1-(4-butan-2-ylphenyl)sulfonylazepane
CID 19682627
4-butan-2-yl-N-(2-methylpropoxy)benzenesulfonamide
CID 82715696
4-[(2S)-butan-2-yl]-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 2524649
4-butan-2-ylbenzenesulfonyl chloride
CID 3776048
4-[(2R)-butan-2-yl]benzenesulfonyl chloride
CID 98062552
N-[(2R)-1-aminopropan-2-yl]-4-butan-2-ylbenzenesulfonamide
CID 104873238

Frequently Asked Questions

What is the IUPAC name of (1-cyclohexylideneethylamino) 4-butan-2-ylbenzenesulfonate?
The IUPAC name of (1-cyclohexylideneethylamino) 4-butan-2-ylbenzenesulfonate (CID 123522518) is (1-cyclohexylideneethylamino) 4-butan-2-ylbenzenesulfonate.
What is the SMILES notation for (1-cyclohexylideneethylamino) 4-butan-2-ylbenzenesulfonate?
The canonical SMILES for (1-cyclohexylideneethylamino) 4-butan-2-ylbenzenesulfonate is CCC(C)c1ccc(S(=O)(=O)ONC(C)=C2CCCCC2)cc1.
What is the InChIKey of (1-cyclohexylideneethylamino) 4-butan-2-ylbenzenesulfonate?
The InChIKey is TYYBGWWLEUCUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-4-14(2)16-10-12-18(13-11-16)23(20,21)22-19-15(3)17-8-6-5-7-9-17/h10-14,19H,4-9H2,1-3H3.
What are the key properties of (1-cyclohexylideneethylamino) 4-butan-2-ylbenzenesulfonate?
(1-cyclohexylideneethylamino) 4-butan-2-ylbenzenesulfonate has a molecular weight of 337.49 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexylideneethylamino) 4-butan-2-ylbenzenesulfonate is sourced from PubChem (CID 123522518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).