2-[(4-tert-butylphenyl)methylamino]ethanesulfonamide

C13H22N2O2S — CID 43552018

IUPAC2-[(4-tert-butylphenyl)methylamino]ethanesulfonamide
SMILESCC(C)(C)c1ccc(CNCCS(N)(=O)=O)cc1
InChIInChI=1S/C13H22N2O2S/c1-13(2,3)12-6-4-11(5-7-12)10-15-8-9-18(14,16)17/h4-7,15H,8-10H2,1-3H3,(H2,14,16,17)
InChIKeyODKQKLNDOAYMOZ-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.36
Rot. Bonds5

About 2-[(4-tert-butylphenyl)methylamino]ethanesulfonamide

2-[(4-tert-butylphenyl)methylamino]ethanesulfonamide (PubChem CID 43552018) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methylamino]ethanesulfonamide.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methylamino]ethanesulfonamide
PubChem CID43552018
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name2-[(4-tert-butylphenyl)methylamino]ethanesulfonamide
SMILESCC(C)(C)c1ccc(CNCCS(N)(=O)=O)cc1
InChIInChI=1S/C13H22N2O2S/c1-13(2,3)12-6-4-11(5-7-12)10-15-8-9-18(14,16)17/h4-7,15H,8-10H2,1-3H3,(H2,14,16,17)
InChIKeyODKQKLNDOAYMOZ-UHFFFAOYSA-N
XLogP1.36
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4-tert-butylphenyl)methylamino]ethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-tert-butylphenyl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335316
2-[(4-cyanophenyl)methylamino]ethanesulfonamide
CID 43551880
methyl 4-[(2-sulfamoylethylamino)methyl]benzoate
CID 43551871
N-[(4-tert-butylphenyl)methyl]-2-methylsulfinylethanamine
CID 115632527
2-(4-bromophenyl)-N-[(4-tert-butylphenyl)methyl]ethanamine
CID 68882931
N'-[(4-tert-butylphenyl)methyl]-N-methylbutane-1,4-diamine
CID 115201880
4-[(4-tert-butylphenyl)methylamino]butanoic acid
CID 16770044
4-[2-[(4-tert-butylphenyl)methylamino]ethyl]phenol
CID 61239050
2-(2,2-dimethylpropylamino)ethanesulfonamide
CID 61326165
2-[(4-bromo-3-nitrophenyl)methylamino]ethanesulfonamide
CID 43777311
N-[(4-tert-butylphenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 115615117
2-[(4-aminophenyl)methylamino]ethanesulfonic acid
CID 21407783

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methylamino]ethanesulfonamide?
The IUPAC name of 2-[(4-tert-butylphenyl)methylamino]ethanesulfonamide (CID 43552018) is 2-[(4-tert-butylphenyl)methylamino]ethanesulfonamide.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methylamino]ethanesulfonamide?
The canonical SMILES for 2-[(4-tert-butylphenyl)methylamino]ethanesulfonamide is CC(C)(C)c1ccc(CNCCS(N)(=O)=O)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methylamino]ethanesulfonamide?
The InChIKey is ODKQKLNDOAYMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-13(2,3)12-6-4-11(5-7-12)10-15-8-9-18(14,16)17/h4-7,15H,8-10H2,1-3H3,(H2,14,16,17).
What are the key properties of 2-[(4-tert-butylphenyl)methylamino]ethanesulfonamide?
2-[(4-tert-butylphenyl)methylamino]ethanesulfonamide has a molecular weight of 270.40 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methylamino]ethanesulfonamide is sourced from PubChem (CID 43552018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).