N-[[chloro(fluoro)methyl]sulfanyl-methylsulfamoyl]-N-methylaniline

C9H12ClFN2O2S2 — CID 88707126

IUPACN-[[chloro(fluoro)methyl]sulfanyl-methylsulfamoyl]-N-methylaniline
SMILESCN(SC(F)Cl)S(=O)(=O)N(C)c1ccccc1
InChIInChI=1S/C9H12ClFN2O2S2/c1-12(8-6-4-3-5-7-8)17(14,15)13(2)16-9(10)11/h3-7,9H,1-2H3
InChIKeyBDVSOSLYURRZGC-UHFFFAOYSA-N
MW298.79 g/mol
LogP2.44
Rot. Bonds5

About N-[[chloro(fluoro)methyl]sulfanyl-methylsulfamoyl]-N-methylaniline

N-[[chloro(fluoro)methyl]sulfanyl-methylsulfamoyl]-N-methylaniline (PubChem CID 88707126) has the molecular formula C9H12ClFN2O2S2 and a molecular weight of 298.79 g/mol. Its IUPAC name is N-[[chloro(fluoro)methyl]sulfanyl-methylsulfamoyl]-N-methylaniline.

Molecular Properties

Compound NameN-[[chloro(fluoro)methyl]sulfanyl-methylsulfamoyl]-N-methylaniline
PubChem CID88707126
Molecular FormulaC9H12ClFN2O2S2
Molecular Weight298.79 g/mol
Exact Mass298.00
IUPAC NameN-[[chloro(fluoro)methyl]sulfanyl-methylsulfamoyl]-N-methylaniline
SMILESCN(SC(F)Cl)S(=O)(=O)N(C)c1ccccc1
InChIInChI=1S/C9H12ClFN2O2S2/c1-12(8-6-4-3-5-7-8)17(14,15)13(2)16-9(10)11/h3-7,9H,1-2H3
InChIKeyBDVSOSLYURRZGC-UHFFFAOYSA-N
XLogP2.44
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 52.44
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-[[chloro(fluoro)methyl]sulfanyl-methylsulfamoyl]-N-methylaniline?
The IUPAC name of N-[[chloro(fluoro)methyl]sulfanyl-methylsulfamoyl]-N-methylaniline (CID 88707126) is N-[[chloro(fluoro)methyl]sulfanyl-methylsulfamoyl]-N-methylaniline.
What is the SMILES notation for N-[[chloro(fluoro)methyl]sulfanyl-methylsulfamoyl]-N-methylaniline?
The canonical SMILES for N-[[chloro(fluoro)methyl]sulfanyl-methylsulfamoyl]-N-methylaniline is CN(SC(F)Cl)S(=O)(=O)N(C)c1ccccc1.
What is the InChIKey of N-[[chloro(fluoro)methyl]sulfanyl-methylsulfamoyl]-N-methylaniline?
The InChIKey is BDVSOSLYURRZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClFN2O2S2/c1-12(8-6-4-3-5-7-8)17(14,15)13(2)16-9(10)11/h3-7,9H,1-2H3.
What are the key properties of N-[[chloro(fluoro)methyl]sulfanyl-methylsulfamoyl]-N-methylaniline?
N-[[chloro(fluoro)methyl]sulfanyl-methylsulfamoyl]-N-methylaniline has a molecular weight of 298.79 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[chloro(fluoro)methyl]sulfanyl-methylsulfamoyl]-N-methylaniline is sourced from PubChem (CID 88707126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).