2-(benzylamino)-N-butylethanesulfonamide

C13H22N2O2S — CID 44602030

IUPAC2-(benzylamino)-N-butylethanesulfonamide
SMILESCCCCNS(=O)(=O)CCNCc1ccccc1
InChIInChI=1S/C13H22N2O2S/c1-2-3-9-15-18(16,17)11-10-14-12-13-7-5-4-6-8-13/h4-8,14-15H,2-3,9-12H2,1H3
InChIKeyUXZDXEVFPFKJOG-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.50
Rot. Bonds9

About 2-(benzylamino)-N-butylethanesulfonamide

2-(benzylamino)-N-butylethanesulfonamide (PubChem CID 44602030) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-(benzylamino)-N-butylethanesulfonamide.

Molecular Properties

Compound Name2-(benzylamino)-N-butylethanesulfonamide
PubChem CID44602030
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name2-(benzylamino)-N-butylethanesulfonamide
SMILESCCCCNS(=O)(=O)CCNCc1ccccc1
InChIInChI=1S/C13H22N2O2S/c1-2-3-9-15-18(16,17)11-10-14-12-13-7-5-4-6-8-13/h4-8,14-15H,2-3,9-12H2,1H3
InChIKeyUXZDXEVFPFKJOG-UHFFFAOYSA-N
XLogP1.50
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.50
H-Bond Donors ≤ 52
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 2-(benzylamino)-N-butylethanesulfonamide?
The IUPAC name of 2-(benzylamino)-N-butylethanesulfonamide (CID 44602030) is 2-(benzylamino)-N-butylethanesulfonamide.
What is the SMILES notation for 2-(benzylamino)-N-butylethanesulfonamide?
The canonical SMILES for 2-(benzylamino)-N-butylethanesulfonamide is CCCCNS(=O)(=O)CCNCc1ccccc1.
What is the InChIKey of 2-(benzylamino)-N-butylethanesulfonamide?
The InChIKey is UXZDXEVFPFKJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-2-3-9-15-18(16,17)11-10-14-12-13-7-5-4-6-8-13/h4-8,14-15H,2-3,9-12H2,1H3.
What are the key properties of 2-(benzylamino)-N-butylethanesulfonamide?
2-(benzylamino)-N-butylethanesulfonamide has a molecular weight of 270.40 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-N-butylethanesulfonamide is sourced from PubChem (CID 44602030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).