N-tert-butyl-5,5-dimethylhexane-1-sulfonamide

C12H27NO2S — CID 146353098

IUPACN-tert-butyl-5,5-dimethylhexane-1-sulfonamide
SMILESCC(C)(C)CCCCS(=O)(=O)NC(C)(C)C
InChIInChI=1S/C12H27NO2S/c1-11(2,3)9-7-8-10-16(14,15)13-12(4,5)6/h13H,7-10H2,1-6H3
InChIKeyWBHPIWAYKMLVCP-UHFFFAOYSA-N
MW249.42 g/mol
LogP2.92
Rot. Bonds5

About N-tert-butyl-5,5-dimethylhexane-1-sulfonamide

N-tert-butyl-5,5-dimethylhexane-1-sulfonamide (PubChem CID 146353098) has the molecular formula C12H27NO2S and a molecular weight of 249.42 g/mol. Its IUPAC name is N-tert-butyl-5,5-dimethylhexane-1-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-5,5-dimethylhexane-1-sulfonamide
PubChem CID146353098
Molecular FormulaC12H27NO2S
Molecular Weight249.42 g/mol
Exact Mass249.18
IUPAC NameN-tert-butyl-5,5-dimethylhexane-1-sulfonamide
SMILESCC(C)(C)CCCCS(=O)(=O)NC(C)(C)C
InChIInChI=1S/C12H27NO2S/c1-11(2,3)9-7-8-10-16(14,15)13-12(4,5)6/h13H,7-10H2,1-6H3
InChIKeyWBHPIWAYKMLVCP-UHFFFAOYSA-N
XLogP2.92
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-5,5-dimethylhexane-1-sulfonamide?
The IUPAC name of N-tert-butyl-5,5-dimethylhexane-1-sulfonamide (CID 146353098) is N-tert-butyl-5,5-dimethylhexane-1-sulfonamide.
What is the SMILES notation for N-tert-butyl-5,5-dimethylhexane-1-sulfonamide?
The canonical SMILES for N-tert-butyl-5,5-dimethylhexane-1-sulfonamide is CC(C)(C)CCCCS(=O)(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-5,5-dimethylhexane-1-sulfonamide?
The InChIKey is WBHPIWAYKMLVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2S/c1-11(2,3)9-7-8-10-16(14,15)13-12(4,5)6/h13H,7-10H2,1-6H3.
What are the key properties of N-tert-butyl-5,5-dimethylhexane-1-sulfonamide?
N-tert-butyl-5,5-dimethylhexane-1-sulfonamide has a molecular weight of 249.42 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5,5-dimethylhexane-1-sulfonamide is sourced from PubChem (CID 146353098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).