2-chloro-N-[3-chloro-5-(trifluoromethyl)phenyl]ethanesulfonamide

C9H8Cl2F3NO2S — CID 107652535

IUPAC2-chloro-N-[3-chloro-5-(trifluoromethyl)phenyl]ethanesulfonamide
SMILESO=S(=O)(CCCl)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C9H8Cl2F3NO2S/c10-1-2-18(16,17)15-8-4-6(9(12,13)14)3-7(11)5-8/h3-5,15H,1-2H2
InChIKeyNYIBWKNGMLPXLF-UHFFFAOYSA-N
MW322.14 g/mol
LogP3.34
Rot. Bonds4

About 2-chloro-N-[3-chloro-5-(trifluoromethyl)phenyl]ethanesulfonamide

2-chloro-N-[3-chloro-5-(trifluoromethyl)phenyl]ethanesulfonamide (PubChem CID 107652535) has the molecular formula C9H8Cl2F3NO2S and a molecular weight of 322.14 g/mol. Its IUPAC name is 2-chloro-N-[3-chloro-5-(trifluoromethyl)phenyl]ethanesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-chloro-5-(trifluoromethyl)phenyl]ethanesulfonamide
PubChem CID107652535
Molecular FormulaC9H8Cl2F3NO2S
Molecular Weight322.14 g/mol
Exact Mass320.96
IUPAC Name2-chloro-N-[3-chloro-5-(trifluoromethyl)phenyl]ethanesulfonamide
SMILESO=S(=O)(CCCl)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C9H8Cl2F3NO2S/c10-1-2-18(16,17)15-8-4-6(9(12,13)14)3-7(11)5-8/h3-5,15H,1-2H2
InChIKeyNYIBWKNGMLPXLF-UHFFFAOYSA-N
XLogP3.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.14
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-chloro-5-(trifluoromethyl)phenyl]ethanesulfonamide?
The IUPAC name of 2-chloro-N-[3-chloro-5-(trifluoromethyl)phenyl]ethanesulfonamide (CID 107652535) is 2-chloro-N-[3-chloro-5-(trifluoromethyl)phenyl]ethanesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-chloro-5-(trifluoromethyl)phenyl]ethanesulfonamide?
The canonical SMILES for 2-chloro-N-[3-chloro-5-(trifluoromethyl)phenyl]ethanesulfonamide is O=S(=O)(CCCl)Nc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-N-[3-chloro-5-(trifluoromethyl)phenyl]ethanesulfonamide?
The InChIKey is NYIBWKNGMLPXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2F3NO2S/c10-1-2-18(16,17)15-8-4-6(9(12,13)14)3-7(11)5-8/h3-5,15H,1-2H2.
What are the key properties of 2-chloro-N-[3-chloro-5-(trifluoromethyl)phenyl]ethanesulfonamide?
2-chloro-N-[3-chloro-5-(trifluoromethyl)phenyl]ethanesulfonamide has a molecular weight of 322.14 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-chloro-5-(trifluoromethyl)phenyl]ethanesulfonamide is sourced from PubChem (CID 107652535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).