(cyclohexylsulfonylamino) 2,2-dimethylbutanoate

C12H23NO4S — CID 59502986

IUPAC(cyclohexylsulfonylamino) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)ONS(=O)(=O)C1CCCCC1
InChIInChI=1S/C12H23NO4S/c1-4-12(2,3)11(14)17-13-18(15,16)10-8-6-5-7-9-10/h10,13H,4-9H2,1-3H3
InChIKeyXYVGXHFGCNJDQQ-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.13
Rot. Bonds5

About (cyclohexylsulfonylamino) 2,2-dimethylbutanoate

(cyclohexylsulfonylamino) 2,2-dimethylbutanoate (PubChem CID 59502986) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is (cyclohexylsulfonylamino) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(cyclohexylsulfonylamino) 2,2-dimethylbutanoate
PubChem CID59502986
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Name(cyclohexylsulfonylamino) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)ONS(=O)(=O)C1CCCCC1
InChIInChI=1S/C12H23NO4S/c1-4-12(2,3)11(14)17-13-18(15,16)10-8-6-5-7-9-10/h10,13H,4-9H2,1-3H3
InChIKeyXYVGXHFGCNJDQQ-UHFFFAOYSA-N
XLogP2.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.13
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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Frequently Asked Questions

What is the IUPAC name of (cyclohexylsulfonylamino) 2,2-dimethylbutanoate?
The IUPAC name of (cyclohexylsulfonylamino) 2,2-dimethylbutanoate (CID 59502986) is (cyclohexylsulfonylamino) 2,2-dimethylbutanoate.
What is the SMILES notation for (cyclohexylsulfonylamino) 2,2-dimethylbutanoate?
The canonical SMILES for (cyclohexylsulfonylamino) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)ONS(=O)(=O)C1CCCCC1.
What is the InChIKey of (cyclohexylsulfonylamino) 2,2-dimethylbutanoate?
The InChIKey is XYVGXHFGCNJDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-4-12(2,3)11(14)17-13-18(15,16)10-8-6-5-7-9-10/h10,13H,4-9H2,1-3H3.
What are the key properties of (cyclohexylsulfonylamino) 2,2-dimethylbutanoate?
(cyclohexylsulfonylamino) 2,2-dimethylbutanoate has a molecular weight of 277.39 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (cyclohexylsulfonylamino) 2,2-dimethylbutanoate is sourced from PubChem (CID 59502986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).