4-[2-(3,3-dimethylbutylamino)ethyl]benzenesulfonamide

C14H24N2O2S — CID 60687315

IUPAC4-[2-(3,3-dimethylbutylamino)ethyl]benzenesulfonamide
SMILESCC(C)(C)CCNCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C14H24N2O2S/c1-14(2,3)9-11-16-10-8-12-4-6-13(7-5-12)19(15,17)18/h4-7,16H,8-11H2,1-3H3,(H2,15,17,18)
InChIKeyISYGVDSQAUZMRZ-UHFFFAOYSA-N
MW284.43 g/mol
LogP1.90
Rot. Bonds6

About 4-[2-(3,3-dimethylbutylamino)ethyl]benzenesulfonamide

4-[2-(3,3-dimethylbutylamino)ethyl]benzenesulfonamide (PubChem CID 60687315) has the molecular formula C14H24N2O2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 4-[2-(3,3-dimethylbutylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(3,3-dimethylbutylamino)ethyl]benzenesulfonamide
PubChem CID60687315
Molecular FormulaC14H24N2O2S
Molecular Weight284.43 g/mol
Exact Mass284.16
IUPAC Name4-[2-(3,3-dimethylbutylamino)ethyl]benzenesulfonamide
SMILESCC(C)(C)CCNCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C14H24N2O2S/c1-14(2,3)9-11-16-10-8-12-4-6-13(7-5-12)19(15,17)18/h4-7,16H,8-11H2,1-3H3,(H2,15,17,18)
InChIKeyISYGVDSQAUZMRZ-UHFFFAOYSA-N
XLogP1.90
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-(3,3-dimethylbutylamino)ethyl]benzenesulfonamide 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

3,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 61221202
4-[2-[5-(propan-2-ylsulfonylamino)pentylamino]ethyl]benzenesulfonamide
CID 70939640
N-(4-tert-butylphenyl)-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide
CID 109002567
4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonamide
CID 60906181
4-[2-[(2-methylphenyl)methylamino]ethyl]benzenesulfonamide
CID 4719674
4-[2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]ethyl]benzenesulfonamide
CID 119126639
N-(4-ethylphenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]propanamide
CID 109027692
4-[2-(pyridin-4-ylmethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 17292493
N-[(4-methylphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethylamino]propanamide
CID 109019770
N'-[2-(4-methylsulfonylphenyl)ethyl]ethane-1,2-diamine
CID 115195453
4-[2-[(4-nitrophenyl)methylamino]ethyl]benzenesulfonamide
CID 4718991
N-butan-2-yl-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide
CID 108993382

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,3-dimethylbutylamino)ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-(3,3-dimethylbutylamino)ethyl]benzenesulfonamide (CID 60687315) is 4-[2-(3,3-dimethylbutylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(3,3-dimethylbutylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-(3,3-dimethylbutylamino)ethyl]benzenesulfonamide is CC(C)(C)CCNCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[2-(3,3-dimethylbutylamino)ethyl]benzenesulfonamide?
The InChIKey is ISYGVDSQAUZMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S/c1-14(2,3)9-11-16-10-8-12-4-6-13(7-5-12)19(15,17)18/h4-7,16H,8-11H2,1-3H3,(H2,15,17,18).
What are the key properties of 4-[2-(3,3-dimethylbutylamino)ethyl]benzenesulfonamide?
4-[2-(3,3-dimethylbutylamino)ethyl]benzenesulfonamide has a molecular weight of 284.43 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,3-dimethylbutylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 60687315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).