[4-(ethylsulfonylamino)cyclohexyl] 2,2-dimethylbutanoate

C14H27NO4S — CID 118346143

IUPAC[4-(ethylsulfonylamino)cyclohexyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCC(NS(=O)(=O)CC)CC1
InChIInChI=1S/C14H27NO4S/c1-5-14(3,4)13(16)19-12-9-7-11(8-10-12)15-20(17,18)6-2/h11-12,15H,5-10H2,1-4H3
InChIKeyJPCOFSJWDKUFNQ-UHFFFAOYSA-N
MW305.44 g/mol
LogP2.22
Rot. Bonds6

About [4-(ethylsulfonylamino)cyclohexyl] 2,2-dimethylbutanoate

[4-(ethylsulfonylamino)cyclohexyl] 2,2-dimethylbutanoate (PubChem CID 118346143) has the molecular formula C14H27NO4S and a molecular weight of 305.44 g/mol. Its IUPAC name is [4-(ethylsulfonylamino)cyclohexyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-(ethylsulfonylamino)cyclohexyl] 2,2-dimethylbutanoate
PubChem CID118346143
Molecular FormulaC14H27NO4S
Molecular Weight305.44 g/mol
Exact Mass305.17
IUPAC Name[4-(ethylsulfonylamino)cyclohexyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCC(NS(=O)(=O)CC)CC1
InChIInChI=1S/C14H27NO4S/c1-5-14(3,4)13(16)19-12-9-7-11(8-10-12)15-20(17,18)6-2/h11-12,15H,5-10H2,1-4H3
InChIKeyJPCOFSJWDKUFNQ-UHFFFAOYSA-N
XLogP2.22
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-methylprop-2-enoylamino)cyclohexyl] 2,2-dimethylbutanoate
CID 58715983
methane;piperidin-4-yl 2,2-dimethylbutanoate
CID 158089373
(4-cyanocyclohexyl) 2,2-dimethylbutanoate
CID 58030563
N-[4-(2-methylbutan-2-yl)cyclohexyl]ethanesulfonamide
CID 22772497
[4-(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate
CID 58040859
4-(ethylsulfonylamino)cyclohexane-1-carboxylic acid
CID 60808887
(3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate
CID 167692238
(2-cyclopropyloxy-2-oxoethyl) 2,2-dimethylbutanoate
CID 118132262
tert-butyl 3-(ethylsulfonylamino)piperidine-1-carboxylate
CID 75994051
[4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2,2-dimethylbutanoate
CID 59837076
N-[4-(trifluoromethyl)cyclohexyl]ethanesulfonamide
CID 61356177
[4-[2-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate
CID 167379758

Frequently Asked Questions

What is the IUPAC name of [4-(ethylsulfonylamino)cyclohexyl] 2,2-dimethylbutanoate?
The IUPAC name of [4-(ethylsulfonylamino)cyclohexyl] 2,2-dimethylbutanoate (CID 118346143) is [4-(ethylsulfonylamino)cyclohexyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-(ethylsulfonylamino)cyclohexyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-(ethylsulfonylamino)cyclohexyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CCC(NS(=O)(=O)CC)CC1.
What is the InChIKey of [4-(ethylsulfonylamino)cyclohexyl] 2,2-dimethylbutanoate?
The InChIKey is JPCOFSJWDKUFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4S/c1-5-14(3,4)13(16)19-12-9-7-11(8-10-12)15-20(17,18)6-2/h11-12,15H,5-10H2,1-4H3.
What are the key properties of [4-(ethylsulfonylamino)cyclohexyl] 2,2-dimethylbutanoate?
[4-(ethylsulfonylamino)cyclohexyl] 2,2-dimethylbutanoate has a molecular weight of 305.44 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylsulfonylamino)cyclohexyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 118346143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).