3-[1-(3-methylsulfonylpropyl)imidazol-2-yl]aniline

C13H17N3O2S — CID 63191637

IUPAC3-[1-(3-methylsulfonylpropyl)imidazol-2-yl]aniline
SMILESCS(=O)(=O)CCCn1ccnc1-c1cccc(N)c1
InChIInChI=1S/C13H17N3O2S/c1-19(17,18)9-3-7-16-8-6-15-13(16)11-4-2-5-12(14)10-11/h2,4-6,8,10H,3,7,9,14H2,1H3
InChIKeyKTIULGSXZYAMHJ-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.57
Rot. Bonds5

About 3-[1-(3-methylsulfonylpropyl)imidazol-2-yl]aniline

3-[1-(3-methylsulfonylpropyl)imidazol-2-yl]aniline (PubChem CID 63191637) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 3-[1-(3-methylsulfonylpropyl)imidazol-2-yl]aniline.

Molecular Properties

Compound Name3-[1-(3-methylsulfonylpropyl)imidazol-2-yl]aniline
PubChem CID63191637
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name3-[1-(3-methylsulfonylpropyl)imidazol-2-yl]aniline
SMILESCS(=O)(=O)CCCn1ccnc1-c1cccc(N)c1
InChIInChI=1S/C13H17N3O2S/c1-19(17,18)9-3-7-16-8-6-15-13(16)11-4-2-5-12(14)10-11/h2,4-6,8,10H,3,7,9,14H2,1H3
InChIKeyKTIULGSXZYAMHJ-UHFFFAOYSA-N
XLogP1.57
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[1-(3-methylsulfonylpropyl)imidazol-2-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methylsulfonylpropyl)imidazol-2-yl]aniline?
The IUPAC name of 3-[1-(3-methylsulfonylpropyl)imidazol-2-yl]aniline (CID 63191637) is 3-[1-(3-methylsulfonylpropyl)imidazol-2-yl]aniline.
What is the SMILES notation for 3-[1-(3-methylsulfonylpropyl)imidazol-2-yl]aniline?
The canonical SMILES for 3-[1-(3-methylsulfonylpropyl)imidazol-2-yl]aniline is CS(=O)(=O)CCCn1ccnc1-c1cccc(N)c1.
What is the InChIKey of 3-[1-(3-methylsulfonylpropyl)imidazol-2-yl]aniline?
The InChIKey is KTIULGSXZYAMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-19(17,18)9-3-7-16-8-6-15-13(16)11-4-2-5-12(14)10-11/h2,4-6,8,10H,3,7,9,14H2,1H3.
What are the key properties of 3-[1-(3-methylsulfonylpropyl)imidazol-2-yl]aniline?
3-[1-(3-methylsulfonylpropyl)imidazol-2-yl]aniline has a molecular weight of 279.37 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methylsulfonylpropyl)imidazol-2-yl]aniline is sourced from PubChem (CID 63191637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).