5-[2-(tert-butylamino)ethylamino]-N,2-dimethylbenzenesulfonamide

C14H25N3O2S — CID 107445081

IUPAC5-[2-(tert-butylamino)ethylamino]-N,2-dimethylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(NCCNC(C)(C)C)ccc1C
InChIInChI=1S/C14H25N3O2S/c1-11-6-7-12(10-13(11)20(18,19)15-5)16-8-9-17-14(2,3)4/h6-7,10,15-17H,8-9H2,1-5H3
InChIKeyVAJLHOHYRQIBJQ-UHFFFAOYSA-N
MW299.44 g/mol
LogP1.70
Rot. Bonds6

About 5-[2-(tert-butylamino)ethylamino]-N,2-dimethylbenzenesulfonamide

5-[2-(tert-butylamino)ethylamino]-N,2-dimethylbenzenesulfonamide (PubChem CID 107445081) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is 5-[2-(tert-butylamino)ethylamino]-N,2-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-[2-(tert-butylamino)ethylamino]-N,2-dimethylbenzenesulfonamide
PubChem CID107445081
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Name5-[2-(tert-butylamino)ethylamino]-N,2-dimethylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(NCCNC(C)(C)C)ccc1C
InChIInChI=1S/C14H25N3O2S/c1-11-6-7-12(10-13(11)20(18,19)15-5)16-8-9-17-14(2,3)4/h6-7,10,15-17H,8-9H2,1-5H3
InChIKeyVAJLHOHYRQIBJQ-UHFFFAOYSA-N
XLogP1.70
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(tert-butylamino)ethylamino]-2-methylphenyl]methanesulfonamide
CID 107445229
N'-tert-butyl-N-(3-fluoro-4-methylphenyl)ethane-1,2-diamine
CID 107444586
N,2-dimethyl-5-[(2-methylphenyl)methylamino]benzenesulfonamide
CID 43717495
5-[[2-(hydroxymethyl)-2-methylbutyl]amino]-N,2-dimethylbenzenesulfonamide
CID 81413513
5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-N,2-dimethylbenzenesulfonamide
CID 81401246
5-(chloromethylsulfonylamino)-N,2-dimethylbenzenesulfonamide
CID 63664896
5-[(2-hydroxyphenyl)methylamino]-N,2-dimethylbenzenesulfonamide
CID 43717522
2-amino-2-methyl-N-[4-methyl-3-(methylsulfamoyl)phenyl]propanamide
CID 61265605
5-[(2-aminophenyl)methylamino]-N,2-dimethylbenzenesulfonamide
CID 66387661
N,2-dimethyl-5-(thiophen-3-ylmethylamino)benzenesulfonamide
CID 43717517
5-(cyclopentylamino)-N,2-dimethylbenzenesulfonamide
CID 43717500
(2S)-2-amino-N-[4-methyl-3-(methylsulfamoyl)phenyl]butanamide
CID 79024115

Frequently Asked Questions

What is the IUPAC name of 5-[2-(tert-butylamino)ethylamino]-N,2-dimethylbenzenesulfonamide?
The IUPAC name of 5-[2-(tert-butylamino)ethylamino]-N,2-dimethylbenzenesulfonamide (CID 107445081) is 5-[2-(tert-butylamino)ethylamino]-N,2-dimethylbenzenesulfonamide.
What is the SMILES notation for 5-[2-(tert-butylamino)ethylamino]-N,2-dimethylbenzenesulfonamide?
The canonical SMILES for 5-[2-(tert-butylamino)ethylamino]-N,2-dimethylbenzenesulfonamide is CNS(=O)(=O)c1cc(NCCNC(C)(C)C)ccc1C.
What is the InChIKey of 5-[2-(tert-butylamino)ethylamino]-N,2-dimethylbenzenesulfonamide?
The InChIKey is VAJLHOHYRQIBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-11-6-7-12(10-13(11)20(18,19)15-5)16-8-9-17-14(2,3)4/h6-7,10,15-17H,8-9H2,1-5H3.
What are the key properties of 5-[2-(tert-butylamino)ethylamino]-N,2-dimethylbenzenesulfonamide?
5-[2-(tert-butylamino)ethylamino]-N,2-dimethylbenzenesulfonamide has a molecular weight of 299.44 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(tert-butylamino)ethylamino]-N,2-dimethylbenzenesulfonamide is sourced from PubChem (CID 107445081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).