5-chloro-2-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline

C13H10Cl2FNO2S — CID 102864558

IUPAC5-chloro-2-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline
SMILESNc1cc(Cl)ccc1S(=O)(=O)Cc1cccc(Cl)c1F
InChIInChI=1S/C13H10Cl2FNO2S/c14-9-4-5-12(11(17)6-9)20(18,19)7-8-2-1-3-10(15)13(8)16/h1-6H,7,17H2
InChIKeyRYHXGCGBYAEQMG-UHFFFAOYSA-N
MW334.20 g/mol
LogP3.69
Rot. Bonds3

About 5-chloro-2-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline

5-chloro-2-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline (PubChem CID 102864558) has the molecular formula C13H10Cl2FNO2S and a molecular weight of 334.20 g/mol. Its IUPAC name is 5-chloro-2-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline.

Molecular Properties

Compound Name5-chloro-2-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline
PubChem CID102864558
Molecular FormulaC13H10Cl2FNO2S
Molecular Weight334.20 g/mol
Exact Mass332.98
IUPAC Name5-chloro-2-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline
SMILESNc1cc(Cl)ccc1S(=O)(=O)Cc1cccc(Cl)c1F
InChIInChI=1S/C13H10Cl2FNO2S/c14-9-4-5-12(11(17)6-9)20(18,19)7-8-2-1-3-10(15)13(8)16/h1-6H,7,17H2
InChIKeyRYHXGCGBYAEQMG-UHFFFAOYSA-N
XLogP3.69
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-chloro-2-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline with MolForge

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

Launch Full Analysis

Related Compounds

3-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile
CID 107120201
2-chloro-4-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline
CID 102864660
5-bromo-2-[(2,3-difluorophenyl)methylsulfonyl]aniline
CID 81184753
4-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline
CID 104795740
2-[(2,3-difluorophenyl)methylsulfonyl]aniline
CID 61366847
5-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]aniline
CID 81175336
5-chloro-2-[(3-methylphenyl)methylsulfonyl]aniline
CID 81176243
4-chloro-2-[(2,6-dichlorophenyl)methylsulfonyl]aniline
CID 81180514
4-[(2-chloro-3-fluorophenyl)methylsulfonyl]-3-methylaniline
CID 115984741
5-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile
CID 107889459
3-[(3-chloro-2-fluorophenyl)methylsulfonyl]thiophene
CID 167979831
2-amino-4-chloro-N-[(2-chlorophenyl)methyl]-N-methylbenzenesulfonamide
CID 61105926

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline?
The IUPAC name of 5-chloro-2-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline (CID 102864558) is 5-chloro-2-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline.
What is the SMILES notation for 5-chloro-2-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline?
The canonical SMILES for 5-chloro-2-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline is Nc1cc(Cl)ccc1S(=O)(=O)Cc1cccc(Cl)c1F.
What is the InChIKey of 5-chloro-2-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline?
The InChIKey is RYHXGCGBYAEQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2FNO2S/c14-9-4-5-12(11(17)6-9)20(18,19)7-8-2-1-3-10(15)13(8)16/h1-6H,7,17H2.
What are the key properties of 5-chloro-2-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline?
5-chloro-2-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline has a molecular weight of 334.20 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline is sourced from PubChem (CID 102864558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).