N-tert-butyl-N-[2-(3,3-dimethylbutan-2-yloxy)-2-hydroxyethyl]methanesulfonamide

C13H29NO4S — CID 88980879

IUPACN-tert-butyl-N-[2-(3,3-dimethylbutan-2-yloxy)-2-hydroxyethyl]methanesulfonamide
SMILESCC(OC(O)CN(C(C)(C)C)S(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C13H29NO4S/c1-10(12(2,3)4)18-11(15)9-14(13(5,6)7)19(8,16)17/h10-11,15H,9H2,1-8H3
InChIKeyVGDOOANFSICGDD-UHFFFAOYSA-N
MW295.45 g/mol
LogP1.82
Rot. Bonds5

About N-tert-butyl-N-[2-(3,3-dimethylbutan-2-yloxy)-2-hydroxyethyl]methanesulfonamide

N-tert-butyl-N-[2-(3,3-dimethylbutan-2-yloxy)-2-hydroxyethyl]methanesulfonamide (PubChem CID 88980879) has the molecular formula C13H29NO4S and a molecular weight of 295.45 g/mol. Its IUPAC name is N-tert-butyl-N-[2-(3,3-dimethylbutan-2-yloxy)-2-hydroxyethyl]methanesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-N-[2-(3,3-dimethylbutan-2-yloxy)-2-hydroxyethyl]methanesulfonamide
PubChem CID88980879
Molecular FormulaC13H29NO4S
Molecular Weight295.45 g/mol
Exact Mass295.18
IUPAC NameN-tert-butyl-N-[2-(3,3-dimethylbutan-2-yloxy)-2-hydroxyethyl]methanesulfonamide
SMILESCC(OC(O)CN(C(C)(C)C)S(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C13H29NO4S/c1-10(12(2,3)4)18-11(15)9-14(13(5,6)7)19(8,16)17/h10-11,15H,9H2,1-8H3
InChIKeyVGDOOANFSICGDD-UHFFFAOYSA-N
XLogP1.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-tert-butyl-N-[2-(3,3-dimethylbutan-2-yloxy)-2-hydroxyethyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[2-(3,3-dimethylbutan-2-yloxy)-2-hydroxyethyl]methanesulfonamide?
The IUPAC name of N-tert-butyl-N-[2-(3,3-dimethylbutan-2-yloxy)-2-hydroxyethyl]methanesulfonamide (CID 88980879) is N-tert-butyl-N-[2-(3,3-dimethylbutan-2-yloxy)-2-hydroxyethyl]methanesulfonamide.
What is the SMILES notation for N-tert-butyl-N-[2-(3,3-dimethylbutan-2-yloxy)-2-hydroxyethyl]methanesulfonamide?
The canonical SMILES for N-tert-butyl-N-[2-(3,3-dimethylbutan-2-yloxy)-2-hydroxyethyl]methanesulfonamide is CC(OC(O)CN(C(C)(C)C)S(C)(=O)=O)C(C)(C)C.
What is the InChIKey of N-tert-butyl-N-[2-(3,3-dimethylbutan-2-yloxy)-2-hydroxyethyl]methanesulfonamide?
The InChIKey is VGDOOANFSICGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO4S/c1-10(12(2,3)4)18-11(15)9-14(13(5,6)7)19(8,16)17/h10-11,15H,9H2,1-8H3.
What are the key properties of N-tert-butyl-N-[2-(3,3-dimethylbutan-2-yloxy)-2-hydroxyethyl]methanesulfonamide?
N-tert-butyl-N-[2-(3,3-dimethylbutan-2-yloxy)-2-hydroxyethyl]methanesulfonamide has a molecular weight of 295.45 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[2-(3,3-dimethylbutan-2-yloxy)-2-hydroxyethyl]methanesulfonamide is sourced from PubChem (CID 88980879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).