2-amino-N-butylethanesulfonamide

C6H16N2O2S — CID 21458645

IUPAC2-amino-N-butylethanesulfonamide
SMILESCCCCNS(=O)(=O)CCN
InChIInChI=1S/C6H16N2O2S/c1-2-3-5-8-11(9,10)6-4-7/h8H,2-7H2,1H3
InChIKeyQJRHGOXBLPGVPH-UHFFFAOYSA-N
MW180.27 g/mol
LogP-0.34
Rot. Bonds6

About 2-amino-N-butylethanesulfonamide

2-amino-N-butylethanesulfonamide (PubChem CID 21458645) has the molecular formula C6H16N2O2S and a molecular weight of 180.27 g/mol. Its IUPAC name is 2-amino-N-butylethanesulfonamide.

Molecular Properties

Compound Name2-amino-N-butylethanesulfonamide
PubChem CID21458645
Molecular FormulaC6H16N2O2S
Molecular Weight180.27 g/mol
Exact Mass180.09
IUPAC Name2-amino-N-butylethanesulfonamide
SMILESCCCCNS(=O)(=O)CCN
InChIInChI=1S/C6H16N2O2S/c1-2-3-5-8-11(9,10)6-4-7/h8H,2-7H2,1H3
InChIKeyQJRHGOXBLPGVPH-UHFFFAOYSA-N
XLogP-0.34
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 5-0.34
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-amino-N-butylethanesulfonamide?
The IUPAC name of 2-amino-N-butylethanesulfonamide (CID 21458645) is 2-amino-N-butylethanesulfonamide.
What is the SMILES notation for 2-amino-N-butylethanesulfonamide?
The canonical SMILES for 2-amino-N-butylethanesulfonamide is CCCCNS(=O)(=O)CCN.
What is the InChIKey of 2-amino-N-butylethanesulfonamide?
The InChIKey is QJRHGOXBLPGVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2O2S/c1-2-3-5-8-11(9,10)6-4-7/h8H,2-7H2,1H3.
What are the key properties of 2-amino-N-butylethanesulfonamide?
2-amino-N-butylethanesulfonamide has a molecular weight of 180.27 g/mol, XLogP of -0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-butylethanesulfonamide is sourced from PubChem (CID 21458645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).