4-[1-[2-(tert-butylamino)ethylamino]ethyl]benzenesulfonamide

C14H25N3O2S — CID 107444925

IUPAC4-[1-[2-(tert-butylamino)ethylamino]ethyl]benzenesulfonamide
SMILESCC(NCCNC(C)(C)C)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C14H25N3O2S/c1-11(16-9-10-17-14(2,3)4)12-5-7-13(8-6-12)20(15,18)19/h5-8,11,16-17H,9-10H2,1-4H3,(H2,15,18,19)
InChIKeyCCQAXTZTAHULBB-UHFFFAOYSA-N
MW299.44 g/mol
LogP1.37
Rot. Bonds6

About 4-[1-[2-(tert-butylamino)ethylamino]ethyl]benzenesulfonamide

4-[1-[2-(tert-butylamino)ethylamino]ethyl]benzenesulfonamide (PubChem CID 107444925) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is 4-[1-[2-(tert-butylamino)ethylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-[2-(tert-butylamino)ethylamino]ethyl]benzenesulfonamide
PubChem CID107444925
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Name4-[1-[2-(tert-butylamino)ethylamino]ethyl]benzenesulfonamide
SMILESCC(NCCNC(C)(C)C)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C14H25N3O2S/c1-11(16-9-10-17-14(2,3)4)12-5-7-13(8-6-12)20(15,18)19/h5-8,11,16-17H,9-10H2,1-4H3,(H2,15,18,19)
InChIKeyCCQAXTZTAHULBB-UHFFFAOYSA-N
XLogP1.37
TPSA84.22 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 ≤ 51.37
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

4-[1-(3-aminopropylamino)ethyl]benzenesulfonamide
CID 60890115
4-[1-[2-(dimethylamino)ethylamino]ethyl]benzenesulfonamide
CID 43754787
4-[1-(2-methoxyethylamino)ethyl]benzenesulfonamide
CID 43426324
4-[1-(2-methylsulfinylethylamino)ethyl]benzenesulfonamide
CID 115898464
N-tert-butyl-2-[1-(4-sulfamoylphenyl)ethylamino]acetamide
CID 115356169
4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzenesulfonamide
CID 63828539
4-[1-[(2-hydroxy-2-methylpentyl)amino]ethyl]benzenesulfonamide
CID 103910771
4-[1-(2-thiophen-2-ylethylamino)ethyl]benzenesulfonamide
CID 43763574
N-propan-2-yl-2-[1-(4-sulfamoylphenyl)ethylamino]acetamide
CID 43218255
4-[1-(sulfamoylamino)ethyl]benzenesulfonamide
CID 112684101
methyl 2-[1-(4-sulfamoylphenyl)ethylamino]acetate
CID 43228683
4-[1-[(2-ethyl-2-methylsulfanylbutyl)amino]ethyl]benzenesulfonamide
CID 103911044

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(tert-butylamino)ethylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[1-[2-(tert-butylamino)ethylamino]ethyl]benzenesulfonamide (CID 107444925) is 4-[1-[2-(tert-butylamino)ethylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[1-[2-(tert-butylamino)ethylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[1-[2-(tert-butylamino)ethylamino]ethyl]benzenesulfonamide is CC(NCCNC(C)(C)C)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[1-[2-(tert-butylamino)ethylamino]ethyl]benzenesulfonamide?
The InChIKey is CCQAXTZTAHULBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-11(16-9-10-17-14(2,3)4)12-5-7-13(8-6-12)20(15,18)19/h5-8,11,16-17H,9-10H2,1-4H3,(H2,15,18,19).
What are the key properties of 4-[1-[2-(tert-butylamino)ethylamino]ethyl]benzenesulfonamide?
4-[1-[2-(tert-butylamino)ethylamino]ethyl]benzenesulfonamide has a molecular weight of 299.44 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(tert-butylamino)ethylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 107444925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).