3-[1-(3-imidazol-1-ylpropylamino)ethyl]benzenesulfonamide

C14H20N4O2S — CID 43773780

IUPAC3-[1-(3-imidazol-1-ylpropylamino)ethyl]benzenesulfonamide
SMILESCC(NCCCn1ccnc1)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C14H20N4O2S/c1-12(17-6-3-8-18-9-7-16-11-18)13-4-2-5-14(10-13)21(15,19)20/h2,4-5,7,9-12,17H,3,6,8H2,1H3,(H2,15,19,20)
InChIKeyOKVZPKJJZDOQRE-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.27
Rot. Bonds7

About 3-[1-(3-imidazol-1-ylpropylamino)ethyl]benzenesulfonamide

3-[1-(3-imidazol-1-ylpropylamino)ethyl]benzenesulfonamide (PubChem CID 43773780) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 3-[1-(3-imidazol-1-ylpropylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[1-(3-imidazol-1-ylpropylamino)ethyl]benzenesulfonamide
PubChem CID43773780
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name3-[1-(3-imidazol-1-ylpropylamino)ethyl]benzenesulfonamide
SMILESCC(NCCCn1ccnc1)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C14H20N4O2S/c1-12(17-6-3-8-18-9-7-16-11-18)13-4-2-5-14(10-13)21(15,19)20/h2,4-5,7,9-12,17H,3,6,8H2,1H3,(H2,15,19,20)
InChIKeyOKVZPKJJZDOQRE-UHFFFAOYSA-N
XLogP1.27
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-imidazol-1-yl-N-[1-(3-methylphenyl)ethyl]propan-1-amine
CID 43773811
3-imidazol-1-yl-N-[1-(3-methoxyphenyl)ethyl]propan-1-amine
CID 43126793
3-[1-(3-imidazol-1-ylpropylamino)ethyl]benzonitrile
CID 43773848
3-[1-(4-methylpentylamino)ethyl]benzenesulfonamide
CID 54913678
3-[1-(propylamino)ethyl]benzenesulfonamide
CID 43506958
3-[1-(2-sulfamoylethylamino)ethyl]benzenesulfonamide
CID 43777275
4-[1-(3-sulfamoylphenyl)ethylamino]butanoic acid
CID 60782795
3-[1-(3-methylsulfinylpropylamino)ethyl]benzenesulfonamide
CID 115898473
3-[1-(3-cyclopropylpropylamino)ethyl]benzenesulfonamide
CID 115898656
1-(3-bromophenyl)-N-(2-imidazol-1-ylethyl)ethanamine
CID 61323866
3-[1-[3-(2-methylpropoxy)propylamino]ethyl]benzenesulfonamide
CID 43770073
3-[1-[2-[ethyl(methyl)amino]ethylamino]ethyl]benzenesulfonamide
CID 62635028

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-imidazol-1-ylpropylamino)ethyl]benzenesulfonamide?
The IUPAC name of 3-[1-(3-imidazol-1-ylpropylamino)ethyl]benzenesulfonamide (CID 43773780) is 3-[1-(3-imidazol-1-ylpropylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-[1-(3-imidazol-1-ylpropylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 3-[1-(3-imidazol-1-ylpropylamino)ethyl]benzenesulfonamide is CC(NCCCn1ccnc1)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-[1-(3-imidazol-1-ylpropylamino)ethyl]benzenesulfonamide?
The InChIKey is OKVZPKJJZDOQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-12(17-6-3-8-18-9-7-16-11-18)13-4-2-5-14(10-13)21(15,19)20/h2,4-5,7,9-12,17H,3,6,8H2,1H3,(H2,15,19,20).
What are the key properties of 3-[1-(3-imidazol-1-ylpropylamino)ethyl]benzenesulfonamide?
3-[1-(3-imidazol-1-ylpropylamino)ethyl]benzenesulfonamide has a molecular weight of 308.41 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-imidazol-1-ylpropylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 43773780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).