N-tert-butyl-1-(4,4-dimethylpentoxy)methanesulfonamide

C12H27NO3S — CID 146353094

IUPACN-tert-butyl-1-(4,4-dimethylpentoxy)methanesulfonamide
SMILESCC(C)(C)CCCOCS(=O)(=O)NC(C)(C)C
InChIInChI=1S/C12H27NO3S/c1-11(2,3)8-7-9-16-10-17(14,15)13-12(4,5)6/h13H,7-10H2,1-6H3
InChIKeyHSLFAUJYMCBWLY-UHFFFAOYSA-N
MW265.42 g/mol
LogP2.50
Rot. Bonds6

About N-tert-butyl-1-(4,4-dimethylpentoxy)methanesulfonamide

N-tert-butyl-1-(4,4-dimethylpentoxy)methanesulfonamide (PubChem CID 146353094) has the molecular formula C12H27NO3S and a molecular weight of 265.42 g/mol. Its IUPAC name is N-tert-butyl-1-(4,4-dimethylpentoxy)methanesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-1-(4,4-dimethylpentoxy)methanesulfonamide
PubChem CID146353094
Molecular FormulaC12H27NO3S
Molecular Weight265.42 g/mol
Exact Mass265.17
IUPAC NameN-tert-butyl-1-(4,4-dimethylpentoxy)methanesulfonamide
SMILESCC(C)(C)CCCOCS(=O)(=O)NC(C)(C)C
InChIInChI=1S/C12H27NO3S/c1-11(2,3)8-7-9-16-10-17(14,15)13-12(4,5)6/h13H,7-10H2,1-6H3
InChIKeyHSLFAUJYMCBWLY-UHFFFAOYSA-N
XLogP2.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(4,4-dimethylpentoxy)methanesulfonamide?
The IUPAC name of N-tert-butyl-1-(4,4-dimethylpentoxy)methanesulfonamide (CID 146353094) is N-tert-butyl-1-(4,4-dimethylpentoxy)methanesulfonamide.
What is the SMILES notation for N-tert-butyl-1-(4,4-dimethylpentoxy)methanesulfonamide?
The canonical SMILES for N-tert-butyl-1-(4,4-dimethylpentoxy)methanesulfonamide is CC(C)(C)CCCOCS(=O)(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-1-(4,4-dimethylpentoxy)methanesulfonamide?
The InChIKey is HSLFAUJYMCBWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO3S/c1-11(2,3)8-7-9-16-10-17(14,15)13-12(4,5)6/h13H,7-10H2,1-6H3.
What are the key properties of N-tert-butyl-1-(4,4-dimethylpentoxy)methanesulfonamide?
N-tert-butyl-1-(4,4-dimethylpentoxy)methanesulfonamide has a molecular weight of 265.42 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(4,4-dimethylpentoxy)methanesulfonamide is sourced from PubChem (CID 146353094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).