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

C13H29NO2S — CID 18735818

IUPACN-(3,3-dimethylbutyl)-N-ethylpentane-1-sulfonamide
SMILESCCCCCS(=O)(=O)N(CC)CCC(C)(C)C
InChIInChI=1S/C13H29NO2S/c1-6-8-9-12-17(15,16)14(7-2)11-10-13(3,4)5/h6-12H2,1-5H3
InChIKeyPHQIJLFUSIRBLG-UHFFFAOYSA-N
MW263.45 g/mol
LogP3.26
Rot. Bonds8

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

N-(3,3-dimethylbutyl)-N-ethylpentane-1-sulfonamide (PubChem CID 18735818) has the molecular formula C13H29NO2S and a molecular weight of 263.45 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-N-ethylpentane-1-sulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-N-ethylpentane-1-sulfonamide
PubChem CID18735818
Molecular FormulaC13H29NO2S
Molecular Weight263.45 g/mol
Exact Mass263.19
IUPAC NameN-(3,3-dimethylbutyl)-N-ethylpentane-1-sulfonamide
SMILESCCCCCS(=O)(=O)N(CC)CCC(C)(C)C
InChIInChI=1S/C13H29NO2S/c1-6-8-9-12-17(15,16)14(7-2)11-10-13(3,4)5/h6-12H2,1-5H3
InChIKeyPHQIJLFUSIRBLG-UHFFFAOYSA-N
XLogP3.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 53.26
H-Bond Donors ≤ 50
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-(3,3-dimethylbutyl)-N-ethylpentane-1-sulfonamide?
The IUPAC name of N-(3,3-dimethylbutyl)-N-ethylpentane-1-sulfonamide (CID 18735818) is N-(3,3-dimethylbutyl)-N-ethylpentane-1-sulfonamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-N-ethylpentane-1-sulfonamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-N-ethylpentane-1-sulfonamide is CCCCCS(=O)(=O)N(CC)CCC(C)(C)C.
What is the InChIKey of N-(3,3-dimethylbutyl)-N-ethylpentane-1-sulfonamide?
The InChIKey is PHQIJLFUSIRBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO2S/c1-6-8-9-12-17(15,16)14(7-2)11-10-13(3,4)5/h6-12H2,1-5H3.
What are the key properties of N-(3,3-dimethylbutyl)-N-ethylpentane-1-sulfonamide?
N-(3,3-dimethylbutyl)-N-ethylpentane-1-sulfonamide has a molecular weight of 263.45 g/mol, XLogP of 3.26, 8 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-ethylpentane-1-sulfonamide is sourced from PubChem (CID 18735818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).