N-benzyl-2-(butylamino)ethanesulfonamide

C13H22N2O2S — CID 45479989

IUPACN-benzyl-2-(butylamino)ethanesulfonamide
SMILESCCCCNCCS(=O)(=O)NCc1ccccc1
InChIInChI=1S/C13H22N2O2S/c1-2-3-9-14-10-11-18(16,17)15-12-13-7-5-4-6-8-13/h4-8,14-15H,2-3,9-12H2,1H3
InChIKeyRKSKBUQPRUJSOF-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.50
Rot. Bonds9

About N-benzyl-2-(butylamino)ethanesulfonamide

N-benzyl-2-(butylamino)ethanesulfonamide (PubChem CID 45479989) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is N-benzyl-2-(butylamino)ethanesulfonamide.

Molecular Properties

Compound NameN-benzyl-2-(butylamino)ethanesulfonamide
PubChem CID45479989
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC NameN-benzyl-2-(butylamino)ethanesulfonamide
SMILESCCCCNCCS(=O)(=O)NCc1ccccc1
InChIInChI=1S/C13H22N2O2S/c1-2-3-9-14-10-11-18(16,17)15-12-13-7-5-4-6-8-13/h4-8,14-15H,2-3,9-12H2,1H3
InChIKeyRKSKBUQPRUJSOF-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 N-benzyl-2-(butylamino)ethanesulfonamide?
The IUPAC name of N-benzyl-2-(butylamino)ethanesulfonamide (CID 45479989) is N-benzyl-2-(butylamino)ethanesulfonamide.
What is the SMILES notation for N-benzyl-2-(butylamino)ethanesulfonamide?
The canonical SMILES for N-benzyl-2-(butylamino)ethanesulfonamide is CCCCNCCS(=O)(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(butylamino)ethanesulfonamide?
The InChIKey is RKSKBUQPRUJSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-2-3-9-14-10-11-18(16,17)15-12-13-7-5-4-6-8-13/h4-8,14-15H,2-3,9-12H2,1H3.
What are the key properties of N-benzyl-2-(butylamino)ethanesulfonamide?
N-benzyl-2-(butylamino)ethanesulfonamide 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 N-benzyl-2-(butylamino)ethanesulfonamide is sourced from PubChem (CID 45479989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).