3-amino-5-[butyl(ethyl)amino]benzenesulfonamide

C12H21N3O2S — CID 54888110

IUPAC3-amino-5-[butyl(ethyl)amino]benzenesulfonamide
SMILESCCCCN(CC)c1cc(N)cc(S(N)(=O)=O)c1
InChIInChI=1S/C12H21N3O2S/c1-3-5-6-15(4-2)11-7-10(13)8-12(9-11)18(14,16)17/h7-9H,3-6,13H2,1-2H3,(H2,14,16,17)
InChIKeyADGAVHLRVHCZMK-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.54
Rot. Bonds6

About 3-amino-5-[butyl(ethyl)amino]benzenesulfonamide

3-amino-5-[butyl(ethyl)amino]benzenesulfonamide (PubChem CID 54888110) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 3-amino-5-[butyl(ethyl)amino]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-[butyl(ethyl)amino]benzenesulfonamide
PubChem CID54888110
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name3-amino-5-[butyl(ethyl)amino]benzenesulfonamide
SMILESCCCCN(CC)c1cc(N)cc(S(N)(=O)=O)c1
InChIInChI=1S/C12H21N3O2S/c1-3-5-6-15(4-2)11-7-10(13)8-12(9-11)18(14,16)17/h7-9H,3-6,13H2,1-2H3,(H2,14,16,17)
InChIKeyADGAVHLRVHCZMK-UHFFFAOYSA-N
XLogP1.54
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-(dipropylamino)benzenesulfonamide
CID 54888017
3-amino-5-[ethyl(pyridin-4-ylmethyl)amino]benzenesulfonamide
CID 61450992
3-amino-5-(N-ethyl-4-methylanilino)benzenesulfonamide
CID 62003383
3-amino-5-[5-hydroxypentyl(methyl)amino]benzenesulfonamide
CID 107197720
3-N,3-N-dioctadecylbenzene-1,3,5-triamine
CID 71347082
3-(dibutylamino)-5-(2,2,2-trifluoroethoxymethyl)benzenesulfonamide
CID 123446283
2-(3-amino-N-methyl-5-sulfamoylanilino)acetamide
CID 54887797
4-[butyl(2-hydroxyethyl)amino]benzenesulfonamide
CID 61448189
3-amino-5-[methyl(2-phenylethyl)amino]benzenesulfonamide
CID 65483125
3-amino-5-[(2-hydroxy-2-methylpropyl)-methylamino]benzenesulfonamide
CID 79382065
2-(3-amino-N-methyl-5-sulfamoylanilino)-N,N-dimethylacetamide
CID 54887799
3-N,3-N-dibutyl-5-ethoxybenzene-1,3-diamine
CID 80722097

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[butyl(ethyl)amino]benzenesulfonamide?
The IUPAC name of 3-amino-5-[butyl(ethyl)amino]benzenesulfonamide (CID 54888110) is 3-amino-5-[butyl(ethyl)amino]benzenesulfonamide.
What is the SMILES notation for 3-amino-5-[butyl(ethyl)amino]benzenesulfonamide?
The canonical SMILES for 3-amino-5-[butyl(ethyl)amino]benzenesulfonamide is CCCCN(CC)c1cc(N)cc(S(N)(=O)=O)c1.
What is the InChIKey of 3-amino-5-[butyl(ethyl)amino]benzenesulfonamide?
The InChIKey is ADGAVHLRVHCZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-3-5-6-15(4-2)11-7-10(13)8-12(9-11)18(14,16)17/h7-9H,3-6,13H2,1-2H3,(H2,14,16,17).
What are the key properties of 3-amino-5-[butyl(ethyl)amino]benzenesulfonamide?
3-amino-5-[butyl(ethyl)amino]benzenesulfonamide has a molecular weight of 271.39 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[butyl(ethyl)amino]benzenesulfonamide is sourced from PubChem (CID 54888110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).