3-chloro-2-[(2,4-difluorophenyl)methylsulfonyl]aniline

C13H10ClF2NO2S — CID 81181540

IUPAC3-chloro-2-[(2,4-difluorophenyl)methylsulfonyl]aniline
SMILESNc1cccc(Cl)c1S(=O)(=O)Cc1ccc(F)cc1F
InChIInChI=1S/C13H10ClF2NO2S/c14-10-2-1-3-12(17)13(10)20(18,19)7-8-4-5-9(15)6-11(8)16/h1-6H,7,17H2
InChIKeyZLICAQIORNJFKE-UHFFFAOYSA-N
MW317.74 g/mol
LogP3.17
Rot. Bonds3

About 3-chloro-2-[(2,4-difluorophenyl)methylsulfonyl]aniline

3-chloro-2-[(2,4-difluorophenyl)methylsulfonyl]aniline (PubChem CID 81181540) has the molecular formula C13H10ClF2NO2S and a molecular weight of 317.74 g/mol. Its IUPAC name is 3-chloro-2-[(2,4-difluorophenyl)methylsulfonyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[(2,4-difluorophenyl)methylsulfonyl]aniline
PubChem CID81181540
Molecular FormulaC13H10ClF2NO2S
Molecular Weight317.74 g/mol
Exact Mass317.01
IUPAC Name3-chloro-2-[(2,4-difluorophenyl)methylsulfonyl]aniline
SMILESNc1cccc(Cl)c1S(=O)(=O)Cc1ccc(F)cc1F
InChIInChI=1S/C13H10ClF2NO2S/c14-10-2-1-3-12(17)13(10)20(18,19)7-8-4-5-9(15)6-11(8)16/h1-6H,7,17H2
InChIKeyZLICAQIORNJFKE-UHFFFAOYSA-N
XLogP3.17
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.74
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-[(2-chlorophenyl)methylsulfonyl]aniline
CID 81186152
3-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline
CID 104795752
3-chloro-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline
CID 81185154
4-[(2-amino-6-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile
CID 114486300
2,4-difluoro-1-[(4-fluorophenyl)sulfonylmethyl]benzene
CID 64717962
(2,4-difluorophenyl)methanesulfonic acid
CID 87155472
3-chloro-2-(2,2,2-trifluoroethylsulfonyl)aniline
CID 81182114
3-chloro-2-[(4-methylphenyl)methylsulfonyl]aniline
CID 81185256
1-(2-chlorophenyl)-N-[(2,4-difluorophenyl)methyl]methanesulfonamide
CID 110782254
3-chloro-2-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline
CID 81185321
3-chloro-2-(methoxymethylsulfonyl)aniline
CID 81182200
2-[(2-chloro-5-fluorophenyl)methylsulfonyl]-4-fluoroaniline
CID 102621897

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(2,4-difluorophenyl)methylsulfonyl]aniline?
The IUPAC name of 3-chloro-2-[(2,4-difluorophenyl)methylsulfonyl]aniline (CID 81181540) is 3-chloro-2-[(2,4-difluorophenyl)methylsulfonyl]aniline.
What is the SMILES notation for 3-chloro-2-[(2,4-difluorophenyl)methylsulfonyl]aniline?
The canonical SMILES for 3-chloro-2-[(2,4-difluorophenyl)methylsulfonyl]aniline is Nc1cccc(Cl)c1S(=O)(=O)Cc1ccc(F)cc1F.
What is the InChIKey of 3-chloro-2-[(2,4-difluorophenyl)methylsulfonyl]aniline?
The InChIKey is ZLICAQIORNJFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2NO2S/c14-10-2-1-3-12(17)13(10)20(18,19)7-8-4-5-9(15)6-11(8)16/h1-6H,7,17H2.
What are the key properties of 3-chloro-2-[(2,4-difluorophenyl)methylsulfonyl]aniline?
3-chloro-2-[(2,4-difluorophenyl)methylsulfonyl]aniline has a molecular weight of 317.74 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(2,4-difluorophenyl)methylsulfonyl]aniline is sourced from PubChem (CID 81181540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).