2-(butylamino)-N-[(4-methoxyphenyl)methyl]ethanesulfonamide

C14H24N2O3S — CID 45479991

IUPAC2-(butylamino)-N-[(4-methoxyphenyl)methyl]ethanesulfonamide
SMILESCCCCNCCS(=O)(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C14H24N2O3S/c1-3-4-9-15-10-11-20(17,18)16-12-13-5-7-14(19-2)8-6-13/h5-8,15-16H,3-4,9-12H2,1-2H3
InChIKeyXDFHOAIUCGKZMF-UHFFFAOYSA-N
MW300.42 g/mol
LogP1.50
Rot. Bonds10

About 2-(butylamino)-N-[(4-methoxyphenyl)methyl]ethanesulfonamide

2-(butylamino)-N-[(4-methoxyphenyl)methyl]ethanesulfonamide (PubChem CID 45479991) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is 2-(butylamino)-N-[(4-methoxyphenyl)methyl]ethanesulfonamide.

Molecular Properties

Compound Name2-(butylamino)-N-[(4-methoxyphenyl)methyl]ethanesulfonamide
PubChem CID45479991
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Name2-(butylamino)-N-[(4-methoxyphenyl)methyl]ethanesulfonamide
SMILESCCCCNCCS(=O)(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C14H24N2O3S/c1-3-4-9-15-10-11-20(17,18)16-12-13-5-7-14(19-2)8-6-13/h5-8,15-16H,3-4,9-12H2,1-2H3
InChIKeyXDFHOAIUCGKZMF-UHFFFAOYSA-N
XLogP1.50
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(butylamino)-N-[(4-methoxyphenyl)methyl]ethanesulfonamide 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 2-(butylamino)-N-[(4-methoxyphenyl)methyl]ethanesulfonamide?
The IUPAC name of 2-(butylamino)-N-[(4-methoxyphenyl)methyl]ethanesulfonamide (CID 45479991) is 2-(butylamino)-N-[(4-methoxyphenyl)methyl]ethanesulfonamide.
What is the SMILES notation for 2-(butylamino)-N-[(4-methoxyphenyl)methyl]ethanesulfonamide?
The canonical SMILES for 2-(butylamino)-N-[(4-methoxyphenyl)methyl]ethanesulfonamide is CCCCNCCS(=O)(=O)NCc1ccc(OC)cc1.
What is the InChIKey of 2-(butylamino)-N-[(4-methoxyphenyl)methyl]ethanesulfonamide?
The InChIKey is XDFHOAIUCGKZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3S/c1-3-4-9-15-10-11-20(17,18)16-12-13-5-7-14(19-2)8-6-13/h5-8,15-16H,3-4,9-12H2,1-2H3.
What are the key properties of 2-(butylamino)-N-[(4-methoxyphenyl)methyl]ethanesulfonamide?
2-(butylamino)-N-[(4-methoxyphenyl)methyl]ethanesulfonamide has a molecular weight of 300.42 g/mol, XLogP of 1.50, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-N-[(4-methoxyphenyl)methyl]ethanesulfonamide is sourced from PubChem (CID 45479991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).