N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline

C9H11Cl2FN2O2S2 — CID 14145

IUPACN-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline
SMILESCN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1
InChIInChI=1S/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyWURGXGVFSMYFCG-UHFFFAOYSA-N
MW333.24 g/mol
LogP3.01
Rot. Bonds5

About N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline

N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline (PubChem CID 14145) has the molecular formula C9H11Cl2FN2O2S2 and a molecular weight of 333.24 g/mol. Its IUPAC name is N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline.

Molecular Properties

Compound NameN-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline
PubChem CID14145
Molecular FormulaC9H11Cl2FN2O2S2
Molecular Weight333.24 g/mol
Exact Mass331.96
IUPAC NameN-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline
SMILESCN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1
InChIInChI=1S/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyWURGXGVFSMYFCG-UHFFFAOYSA-N
XLogP3.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline?
The IUPAC name of N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline (CID 14145) is N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline.
What is the SMILES notation for N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline?
The canonical SMILES for N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline is CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1.
What is the InChIKey of N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline?
The InChIKey is WURGXGVFSMYFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3.
What are the key properties of N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline?
N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline has a molecular weight of 333.24 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline is sourced from PubChem (CID 14145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).