3-chloro-2-(1,3-thiazol-2-ylmethylsulfonyl)aniline

C10H9ClN2O2S2 — CID 81182195

IUPAC3-chloro-2-(1,3-thiazol-2-ylmethylsulfonyl)aniline
SMILESNc1cccc(Cl)c1S(=O)(=O)Cc1nccs1
InChIInChI=1S/C10H9ClN2O2S2/c11-7-2-1-3-8(12)10(7)17(14,15)6-9-13-4-5-16-9/h1-5H,6,12H2
InChIKeyBBGLRWUIMWUHEG-UHFFFAOYSA-N
MW288.78 g/mol
LogP2.35
Rot. Bonds3

About 3-chloro-2-(1,3-thiazol-2-ylmethylsulfonyl)aniline

3-chloro-2-(1,3-thiazol-2-ylmethylsulfonyl)aniline (PubChem CID 81182195) has the molecular formula C10H9ClN2O2S2 and a molecular weight of 288.78 g/mol. Its IUPAC name is 3-chloro-2-(1,3-thiazol-2-ylmethylsulfonyl)aniline.

Molecular Properties

Compound Name3-chloro-2-(1,3-thiazol-2-ylmethylsulfonyl)aniline
PubChem CID81182195
Molecular FormulaC10H9ClN2O2S2
Molecular Weight288.78 g/mol
Exact Mass287.98
IUPAC Name3-chloro-2-(1,3-thiazol-2-ylmethylsulfonyl)aniline
SMILESNc1cccc(Cl)c1S(=O)(=O)Cc1nccs1
InChIInChI=1S/C10H9ClN2O2S2/c11-7-2-1-3-8(12)10(7)17(14,15)6-9-13-4-5-16-9/h1-5H,6,12H2
InChIKeyBBGLRWUIMWUHEG-UHFFFAOYSA-N
XLogP2.35
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-chloro-2-(1,3-thiazol-2-ylmethylsulfonyl)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-chloro-2-(1,3-thiazol-2-ylmethylsulfonyl)aniline?
The IUPAC name of 3-chloro-2-(1,3-thiazol-2-ylmethylsulfonyl)aniline (CID 81182195) is 3-chloro-2-(1,3-thiazol-2-ylmethylsulfonyl)aniline.
What is the SMILES notation for 3-chloro-2-(1,3-thiazol-2-ylmethylsulfonyl)aniline?
The canonical SMILES for 3-chloro-2-(1,3-thiazol-2-ylmethylsulfonyl)aniline is Nc1cccc(Cl)c1S(=O)(=O)Cc1nccs1.
What is the InChIKey of 3-chloro-2-(1,3-thiazol-2-ylmethylsulfonyl)aniline?
The InChIKey is BBGLRWUIMWUHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2S2/c11-7-2-1-3-8(12)10(7)17(14,15)6-9-13-4-5-16-9/h1-5H,6,12H2.
What are the key properties of 3-chloro-2-(1,3-thiazol-2-ylmethylsulfonyl)aniline?
3-chloro-2-(1,3-thiazol-2-ylmethylsulfonyl)aniline has a molecular weight of 288.78 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(1,3-thiazol-2-ylmethylsulfonyl)aniline is sourced from PubChem (CID 81182195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).