2-[(2-cyclohexyl-2-oxoethyl)amino]ethyl 4-methylbenzenesulfonate

C17H25NO4S — CID 142756885

IUPAC2-[(2-cyclohexyl-2-oxoethyl)amino]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCNCC(=O)C2CCCCC2)cc1
InChIInChI=1S/C17H25NO4S/c1-14-7-9-16(10-8-14)23(20,21)22-12-11-18-13-17(19)15-5-3-2-4-6-15/h7-10,15,18H,2-6,11-13H2,1H3
InChIKeySWUVEOOQGXAVPS-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.44
Rot. Bonds8

About 2-[(2-cyclohexyl-2-oxoethyl)amino]ethyl 4-methylbenzenesulfonate

2-[(2-cyclohexyl-2-oxoethyl)amino]ethyl 4-methylbenzenesulfonate (PubChem CID 142756885) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is 2-[(2-cyclohexyl-2-oxoethyl)amino]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(2-cyclohexyl-2-oxoethyl)amino]ethyl 4-methylbenzenesulfonate
PubChem CID142756885
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name2-[(2-cyclohexyl-2-oxoethyl)amino]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCNCC(=O)C2CCCCC2)cc1
InChIInChI=1S/C17H25NO4S/c1-14-7-9-16(10-8-14)23(20,21)22-12-11-18-13-17(19)15-5-3-2-4-6-15/h7-10,15,18H,2-6,11-13H2,1H3
InChIKeySWUVEOOQGXAVPS-UHFFFAOYSA-N
XLogP2.44
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylprop-2-enylamino)ethyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid
CID 160806838
2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethylamino]ethoxy]ethyl 4-methylbenzenesulfonate
CID 15760434
2-(cyclohexylcarbamoylsulfanyl)ethyl 4-methylbenzenesulfonate
CID 121315186
(4-methylphenyl)sulfonyl cyclopentanecarboperoxoate
CID 142508498
7-cyclohexylheptyl 4-methylbenzenesulfonate
CID 134943584
2-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
CID 57002173
3-acetamidopropyl 4-methylbenzenesulfonate
CID 134304469
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
methyl 4-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclohexane-1-carboxylate
CID 146443657
methyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]cyclobutane-1-carboxylate
CID 135394310
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclohexyl-2-oxoethyl)amino]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(2-cyclohexyl-2-oxoethyl)amino]ethyl 4-methylbenzenesulfonate (CID 142756885) is 2-[(2-cyclohexyl-2-oxoethyl)amino]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(2-cyclohexyl-2-oxoethyl)amino]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(2-cyclohexyl-2-oxoethyl)amino]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCNCC(=O)C2CCCCC2)cc1.
What is the InChIKey of 2-[(2-cyclohexyl-2-oxoethyl)amino]ethyl 4-methylbenzenesulfonate?
The InChIKey is SWUVEOOQGXAVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-14-7-9-16(10-8-14)23(20,21)22-12-11-18-13-17(19)15-5-3-2-4-6-15/h7-10,15,18H,2-6,11-13H2,1H3.
What are the key properties of 2-[(2-cyclohexyl-2-oxoethyl)amino]ethyl 4-methylbenzenesulfonate?
2-[(2-cyclohexyl-2-oxoethyl)amino]ethyl 4-methylbenzenesulfonate has a molecular weight of 339.46 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclohexyl-2-oxoethyl)amino]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 142756885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).