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

C10H13Cl2FN2O2S2 — CID 12898

IUPACN-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methylaniline
SMILESCc1ccc(N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C10H13Cl2FN2O2S2/c1-8-4-6-9(7-5-8)15(18-10(11,12)13)19(16,17)14(2)3/h4-7H,1-3H3
InChIKeyHYVWIQDYBVKITD-UHFFFAOYSA-N
MW347.26 g/mol
LogP3.31
Rot. Bonds5

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

N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methylaniline (PubChem CID 12898) has the molecular formula C10H13Cl2FN2O2S2 and a molecular weight of 347.26 g/mol. Its IUPAC name is N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methylaniline.

Molecular Properties

Compound NameN-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methylaniline
PubChem CID12898
Molecular FormulaC10H13Cl2FN2O2S2
Molecular Weight347.26 g/mol
Exact Mass345.98
IUPAC NameN-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methylaniline
SMILESCc1ccc(N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C10H13Cl2FN2O2S2/c1-8-4-6-9(7-5-8)15(18-10(11,12)13)19(16,17)14(2)3/h4-7H,1-3H3
InChIKeyHYVWIQDYBVKITD-UHFFFAOYSA-N
XLogP3.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 53.31
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'}

Analyze N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dichlofluanid
CID 14145
N,N-Dimethyl-N'-p-tolylsulphamide
CID 738302
methylaminosulfotoluidide (IX)
CID 25044572
[(Dimethylamino)sulfonyl](4-butylphenyl)amine
CID 2162823
N'-(4-ethylphenyl)-N,N-dimethylsulfamide
CID 885193
Sulfamide, N-[(dichlorofluoromethyl)thio]-N',N'-dimethyl-N-o-tolyl-
CID 586138
N-methyl-N-[S-methyl-N-[4-(trifluoromethyl)phenyl]sulfonimidoyl]methanamine
CID 137644546
4-Methyl-N-[(trichloromethyl)sulfanyl]aniline
CID 304364
[3-Fluoro-4-(methanesulfonamido)phenyl]methylazanium chloride
CID 139260214
1-(Dimethylsulfamoylamino)-3-fluoro-2-methylbenzene
CID 1250967
1-Methyl-4-(trifluoromethylsulfanylsulfonylamino)benzene
CID 23274430
N-(dimethylsulfamoyl)-N-(1,1,2-trichloro-2,2-difluoroethyl)sulfanylaniline
CID 12783481

Frequently Asked Questions

What is the IUPAC name of N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methylaniline?
The IUPAC name of N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methylaniline (CID 12898) is N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methylaniline.
What is the SMILES notation for N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methylaniline?
The canonical SMILES for N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methylaniline is 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)-4-methylaniline?
The InChIKey is HYVWIQDYBVKITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl2FN2O2S2/c1-8-4-6-9(7-5-8)15(18-10(11,12)13)19(16,17)14(2)3/h4-7H,1-3H3.
What are the key properties of N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methylaniline?
N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methylaniline has a molecular weight of 347.26 g/mol, XLogP of 3.31, 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)-4-methylaniline is sourced from PubChem (CID 12898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).