N-(cyanomethyl)-N-cyclopropyl-1-[(2S,6R)-2,6-dimethyloxan-4-yl]methanesulfonamide

C13H22N2O3S — CID 138015281

IUPACN-(cyanomethyl)-N-cyclopropyl-1-[(2S,6R)-2,6-dimethyloxan-4-yl]methanesulfonamide
SMILESC[C@@H]1CC(CS(=O)(=O)N(CC#N)C2CC2)C[C@H](C)O1
InChIInChI=1S/C13H22N2O3S/c1-10-7-12(8-11(2)18-10)9-19(16,17)15(6-5-14)13-3-4-13/h10-13H,3-4,6-9H2,1-2H3/t10-,11+,12?
InChIKeyJSHNIXBKOGUENB-FOSCPWQOSA-N
MW286.40 g/mol
LogP1.51
Rot. Bonds5

About N-(cyanomethyl)-N-cyclopropyl-1-[(2S,6R)-2,6-dimethyloxan-4-yl]methanesulfonamide

N-(cyanomethyl)-N-cyclopropyl-1-[(2S,6R)-2,6-dimethyloxan-4-yl]methanesulfonamide (PubChem CID 138015281) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-(cyanomethyl)-N-cyclopropyl-1-[(2S,6R)-2,6-dimethyloxan-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-cyclopropyl-1-[(2S,6R)-2,6-dimethyloxan-4-yl]methanesulfonamide
PubChem CID138015281
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC NameN-(cyanomethyl)-N-cyclopropyl-1-[(2S,6R)-2,6-dimethyloxan-4-yl]methanesulfonamide
SMILESC[C@@H]1CC(CS(=O)(=O)N(CC#N)C2CC2)C[C@H](C)O1
InChIInChI=1S/C13H22N2O3S/c1-10-7-12(8-11(2)18-10)9-19(16,17)15(6-5-14)13-3-4-13/h10-13H,3-4,6-9H2,1-2H3/t10-,11+,12?
InChIKeyJSHNIXBKOGUENB-FOSCPWQOSA-N
XLogP1.51
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-cyclopropyl-1-[(2S,6R)-2,6-dimethyloxan-4-yl]methanesulfonamide?
The IUPAC name of N-(cyanomethyl)-N-cyclopropyl-1-[(2S,6R)-2,6-dimethyloxan-4-yl]methanesulfonamide (CID 138015281) is N-(cyanomethyl)-N-cyclopropyl-1-[(2S,6R)-2,6-dimethyloxan-4-yl]methanesulfonamide.
What is the SMILES notation for N-(cyanomethyl)-N-cyclopropyl-1-[(2S,6R)-2,6-dimethyloxan-4-yl]methanesulfonamide?
The canonical SMILES for N-(cyanomethyl)-N-cyclopropyl-1-[(2S,6R)-2,6-dimethyloxan-4-yl]methanesulfonamide is C[C@@H]1CC(CS(=O)(=O)N(CC#N)C2CC2)C[C@H](C)O1.
What is the InChIKey of N-(cyanomethyl)-N-cyclopropyl-1-[(2S,6R)-2,6-dimethyloxan-4-yl]methanesulfonamide?
The InChIKey is JSHNIXBKOGUENB-FOSCPWQOSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-10-7-12(8-11(2)18-10)9-19(16,17)15(6-5-14)13-3-4-13/h10-13H,3-4,6-9H2,1-2H3/t10-,11+,12?.
What are the key properties of N-(cyanomethyl)-N-cyclopropyl-1-[(2S,6R)-2,6-dimethyloxan-4-yl]methanesulfonamide?
N-(cyanomethyl)-N-cyclopropyl-1-[(2S,6R)-2,6-dimethyloxan-4-yl]methanesulfonamide has a molecular weight of 286.40 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-cyclopropyl-1-[(2S,6R)-2,6-dimethyloxan-4-yl]methanesulfonamide is sourced from PubChem (CID 138015281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).