N-(dimethylsulfamoyl)-N-(1,1,2-trichloro-2,2-difluoroethyl)sulfanylaniline

C10H11Cl3F2N2O2S2 — CID 12783481

IUPACN-(dimethylsulfamoyl)-N-(1,1,2-trichloro-2,2-difluoroethyl)sulfanylaniline
SMILESCN(C)S(=O)(=O)N(SC(Cl)(Cl)C(F)(F)Cl)c1ccccc1
InChIInChI=1S/C10H11Cl3F2N2O2S2/c1-16(2)21(18,19)17(8-6-4-3-5-7-8)20-9(11,12)10(13,14)15/h3-7H,1-2H3
InChIKeyBLTSGTAPYCJAHN-UHFFFAOYSA-N
MW399.70 g/mol
LogP3.91
Rot. Bonds6

About N-(dimethylsulfamoyl)-N-(1,1,2-trichloro-2,2-difluoroethyl)sulfanylaniline

N-(dimethylsulfamoyl)-N-(1,1,2-trichloro-2,2-difluoroethyl)sulfanylaniline (PubChem CID 12783481) has the molecular formula C10H11Cl3F2N2O2S2 and a molecular weight of 399.70 g/mol. Its IUPAC name is N-(dimethylsulfamoyl)-N-(1,1,2-trichloro-2,2-difluoroethyl)sulfanylaniline.

Molecular Properties

Compound NameN-(dimethylsulfamoyl)-N-(1,1,2-trichloro-2,2-difluoroethyl)sulfanylaniline
PubChem CID12783481
Molecular FormulaC10H11Cl3F2N2O2S2
Molecular Weight399.70 g/mol
Exact Mass397.93
IUPAC NameN-(dimethylsulfamoyl)-N-(1,1,2-trichloro-2,2-difluoroethyl)sulfanylaniline
SMILESCN(C)S(=O)(=O)N(SC(Cl)(Cl)C(F)(F)Cl)c1ccccc1
InChIInChI=1S/C10H11Cl3F2N2O2S2/c1-16(2)21(18,19)17(8-6-4-3-5-7-8)20-9(11,12)10(13,14)15/h3-7H,1-2H3
InChIKeyBLTSGTAPYCJAHN-UHFFFAOYSA-N
XLogP3.91
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.70
LogP ≤ 53.91
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-(dimethylsulfamoyl)-N-(1,1,2-trichloro-2,2-difluoroethyl)sulfanylaniline?
The IUPAC name of N-(dimethylsulfamoyl)-N-(1,1,2-trichloro-2,2-difluoroethyl)sulfanylaniline (CID 12783481) is N-(dimethylsulfamoyl)-N-(1,1,2-trichloro-2,2-difluoroethyl)sulfanylaniline.
What is the SMILES notation for N-(dimethylsulfamoyl)-N-(1,1,2-trichloro-2,2-difluoroethyl)sulfanylaniline?
The canonical SMILES for N-(dimethylsulfamoyl)-N-(1,1,2-trichloro-2,2-difluoroethyl)sulfanylaniline is CN(C)S(=O)(=O)N(SC(Cl)(Cl)C(F)(F)Cl)c1ccccc1.
What is the InChIKey of N-(dimethylsulfamoyl)-N-(1,1,2-trichloro-2,2-difluoroethyl)sulfanylaniline?
The InChIKey is BLTSGTAPYCJAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl3F2N2O2S2/c1-16(2)21(18,19)17(8-6-4-3-5-7-8)20-9(11,12)10(13,14)15/h3-7H,1-2H3.
What are the key properties of N-(dimethylsulfamoyl)-N-(1,1,2-trichloro-2,2-difluoroethyl)sulfanylaniline?
N-(dimethylsulfamoyl)-N-(1,1,2-trichloro-2,2-difluoroethyl)sulfanylaniline has a molecular weight of 399.70 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dimethylsulfamoyl)-N-(1,1,2-trichloro-2,2-difluoroethyl)sulfanylaniline is sourced from PubChem (CID 12783481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).