4-chloro-2-[(3,4-dichlorophenyl)sulfonylmethyl]aniline

C13H10Cl3NO2S — CID 79582724

IUPAC4-chloro-2-[(3,4-dichlorophenyl)sulfonylmethyl]aniline
SMILESNc1ccc(Cl)cc1CS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H10Cl3NO2S/c14-9-1-4-13(17)8(5-9)7-20(18,19)10-2-3-11(15)12(16)6-10/h1-6H,7,17H2
InChIKeyBXSBEWYXHHEZIP-UHFFFAOYSA-N
MW350.65 g/mol
LogP4.20
Rot. Bonds3

About 4-chloro-2-[(3,4-dichlorophenyl)sulfonylmethyl]aniline

4-chloro-2-[(3,4-dichlorophenyl)sulfonylmethyl]aniline (PubChem CID 79582724) has the molecular formula C13H10Cl3NO2S and a molecular weight of 350.65 g/mol. Its IUPAC name is 4-chloro-2-[(3,4-dichlorophenyl)sulfonylmethyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(3,4-dichlorophenyl)sulfonylmethyl]aniline
PubChem CID79582724
Molecular FormulaC13H10Cl3NO2S
Molecular Weight350.65 g/mol
Exact Mass348.95
IUPAC Name4-chloro-2-[(3,4-dichlorophenyl)sulfonylmethyl]aniline
SMILESNc1ccc(Cl)cc1CS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H10Cl3NO2S/c14-9-1-4-13(17)8(5-9)7-20(18,19)10-2-3-11(15)12(16)6-10/h1-6H,7,17H2
InChIKeyBXSBEWYXHHEZIP-UHFFFAOYSA-N
XLogP4.20
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.65
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3,4-dichlorophenyl)sulfonylmethyl]aniline?
The IUPAC name of 4-chloro-2-[(3,4-dichlorophenyl)sulfonylmethyl]aniline (CID 79582724) is 4-chloro-2-[(3,4-dichlorophenyl)sulfonylmethyl]aniline.
What is the SMILES notation for 4-chloro-2-[(3,4-dichlorophenyl)sulfonylmethyl]aniline?
The canonical SMILES for 4-chloro-2-[(3,4-dichlorophenyl)sulfonylmethyl]aniline is Nc1ccc(Cl)cc1CS(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-chloro-2-[(3,4-dichlorophenyl)sulfonylmethyl]aniline?
The InChIKey is BXSBEWYXHHEZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl3NO2S/c14-9-1-4-13(17)8(5-9)7-20(18,19)10-2-3-11(15)12(16)6-10/h1-6H,7,17H2.
What are the key properties of 4-chloro-2-[(3,4-dichlorophenyl)sulfonylmethyl]aniline?
4-chloro-2-[(3,4-dichlorophenyl)sulfonylmethyl]aniline has a molecular weight of 350.65 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3,4-dichlorophenyl)sulfonylmethyl]aniline is sourced from PubChem (CID 79582724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).