N-(3,3-dimethylbutyl)-N-ethylhexane-1-sulfonamide

C14H31NO2S — CID 18735817

IUPACN-(3,3-dimethylbutyl)-N-ethylhexane-1-sulfonamide
SMILESCCCCCCS(=O)(=O)N(CC)CCC(C)(C)C
InChIInChI=1S/C14H31NO2S/c1-6-8-9-10-13-18(16,17)15(7-2)12-11-14(3,4)5/h6-13H2,1-5H3
InChIKeyZICNDVDSPNVIDO-UHFFFAOYSA-N
MW277.47 g/mol
LogP3.65
Rot. Bonds9

About N-(3,3-dimethylbutyl)-N-ethylhexane-1-sulfonamide

N-(3,3-dimethylbutyl)-N-ethylhexane-1-sulfonamide (PubChem CID 18735817) has the molecular formula C14H31NO2S and a molecular weight of 277.47 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-N-ethylhexane-1-sulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-N-ethylhexane-1-sulfonamide
PubChem CID18735817
Molecular FormulaC14H31NO2S
Molecular Weight277.47 g/mol
Exact Mass277.21
IUPAC NameN-(3,3-dimethylbutyl)-N-ethylhexane-1-sulfonamide
SMILESCCCCCCS(=O)(=O)N(CC)CCC(C)(C)C
InChIInChI=1S/C14H31NO2S/c1-6-8-9-10-13-18(16,17)15(7-2)12-11-14(3,4)5/h6-13H2,1-5H3
InChIKeyZICNDVDSPNVIDO-UHFFFAOYSA-N
XLogP3.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.47
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(3,3-dimethylbutyl)-N-ethylhexane-1-sulfonamide 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-(3,3-dimethylbutyl)-N-ethylhexane-1-sulfonamide?
The IUPAC name of N-(3,3-dimethylbutyl)-N-ethylhexane-1-sulfonamide (CID 18735817) is N-(3,3-dimethylbutyl)-N-ethylhexane-1-sulfonamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-N-ethylhexane-1-sulfonamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-N-ethylhexane-1-sulfonamide is CCCCCCS(=O)(=O)N(CC)CCC(C)(C)C.
What is the InChIKey of N-(3,3-dimethylbutyl)-N-ethylhexane-1-sulfonamide?
The InChIKey is ZICNDVDSPNVIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO2S/c1-6-8-9-10-13-18(16,17)15(7-2)12-11-14(3,4)5/h6-13H2,1-5H3.
What are the key properties of N-(3,3-dimethylbutyl)-N-ethylhexane-1-sulfonamide?
N-(3,3-dimethylbutyl)-N-ethylhexane-1-sulfonamide has a molecular weight of 277.47 g/mol, XLogP of 3.65, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-N-ethylhexane-1-sulfonamide is sourced from PubChem (CID 18735817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).