N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline;N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methylaniline

C19H24Cl4F2N4O4S4 — CID 87802579

IUPACN-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline;N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methylaniline
SMILESCN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1.Cc1ccc(N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C10H13Cl2FN2O2S2.C9H11Cl2FN2O2S2/c1-8-4-6-9(7-5-8)15(18-10(11,12)13)19(16,17)14(2)3;1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h4-7H,1-3H3;3-7H,1-2H3
InChIKeyOYEJMSRPWYSMRE-UHFFFAOYSA-N
MW680.50 g/mol
LogP6.32
Rot. Bonds10

About N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline;N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methylaniline

N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline;N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methylaniline (PubChem CID 87802579) has the molecular formula C19H24Cl4F2N4O4S4 and a molecular weight of 680.50 g/mol. Its IUPAC name is N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline;N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methylaniline.

Molecular Properties

Compound NameN-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline;N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methylaniline
PubChem CID87802579
Molecular FormulaC19H24Cl4F2N4O4S4
Molecular Weight680.50 g/mol
Exact Mass677.94
IUPAC NameN-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline;N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methylaniline
SMILESCN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1.Cc1ccc(N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C10H13Cl2FN2O2S2.C9H11Cl2FN2O2S2/c1-8-4-6-9(7-5-8)15(18-10(11,12)13)19(16,17)14(2)3;1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h4-7H,1-3H3;3-7H,1-2H3
InChIKeyOYEJMSRPWYSMRE-UHFFFAOYSA-N
XLogP6.32
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.50
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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;N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methylaniline?
The IUPAC name of N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline;N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methylaniline (CID 87802579) is N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline;N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methylaniline.
What is the SMILES notation for N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline;N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methylaniline?
The canonical SMILES for N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline;N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methylaniline is CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1.Cc1ccc(N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C)cc1.
What is the InChIKey of N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline;N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methylaniline?
The InChIKey is OYEJMSRPWYSMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl2FN2O2S2.C9H11Cl2FN2O2S2/c1-8-4-6-9(7-5-8)15(18-10(11,12)13)19(16,17)14(2)3;1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h4-7H,1-3H3;3-7H,1-2H3.
What are the key properties of N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline;N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methylaniline?
N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline;N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methylaniline has a molecular weight of 680.50 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline;N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methylaniline is sourced from PubChem (CID 87802579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).