3-iodo-2-methyl-N-(2,2,2-trifluoroethylsulfamoyl)aniline

C9H10F3IN2O2S — CID 114257227

IUPAC3-iodo-2-methyl-N-(2,2,2-trifluoroethylsulfamoyl)aniline
SMILESCc1c(I)cccc1NS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C9H10F3IN2O2S/c1-6-7(13)3-2-4-8(6)15-18(16,17)14-5-9(10,11)12/h2-4,14-15H,5H2,1H3
InChIKeyVVJUIABLNGSVPS-UHFFFAOYSA-N
MW394.16 g/mol
LogP2.41
Rot. Bonds4

About 3-iodo-2-methyl-N-(2,2,2-trifluoroethylsulfamoyl)aniline

3-iodo-2-methyl-N-(2,2,2-trifluoroethylsulfamoyl)aniline (PubChem CID 114257227) has the molecular formula C9H10F3IN2O2S and a molecular weight of 394.16 g/mol. Its IUPAC name is 3-iodo-2-methyl-N-(2,2,2-trifluoroethylsulfamoyl)aniline.

Molecular Properties

Compound Name3-iodo-2-methyl-N-(2,2,2-trifluoroethylsulfamoyl)aniline
PubChem CID114257227
Molecular FormulaC9H10F3IN2O2S
Molecular Weight394.16 g/mol
Exact Mass393.95
IUPAC Name3-iodo-2-methyl-N-(2,2,2-trifluoroethylsulfamoyl)aniline
SMILESCc1c(I)cccc1NS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C9H10F3IN2O2S/c1-6-7(13)3-2-4-8(6)15-18(16,17)14-5-9(10,11)12/h2-4,14-15H,5H2,1H3
InChIKeyVVJUIABLNGSVPS-UHFFFAOYSA-N
XLogP2.41
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.16
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-N-(2,2,2-trifluoroethylsulfamoyl)benzene-1,2-diamine
CID 114804202
2-chloro-3-N-(2,2,2-trifluoroethylsulfamoyl)benzene-1,3-diamine
CID 114270033
4-bromo-N-(2,2,2-trifluoroethylsulfamoyl)aniline
CID 114808728
methyl 5-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)benzoate
CID 114811459
1-[3-(2,2,2-trifluoroethylsulfamoylamino)phenyl]ethanone
CID 114808702
N-(3-iodo-2-methylphenyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 113368783
4-(1-amino-2-methylpropan-2-yl)-N-(2,2,2-trifluoroethylsulfamoyl)aniline
CID 114803608
2,6-dimethyl-1-N-(2,2,2-trifluoroethylsulfamoyl)benzene-1,4-diamine
CID 114804848
4-bromo-3,5-dimethyl-N-(2,2,2-trifluoroethylsulfamoyl)aniline
CID 107575153
4-methoxy-3-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid
CID 114806155
(3-iodo-2-methylphenyl)hydrazine
CID 130164632
4-fluoro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid
CID 114805323

Frequently Asked Questions

What is the IUPAC name of 3-iodo-2-methyl-N-(2,2,2-trifluoroethylsulfamoyl)aniline?
The IUPAC name of 3-iodo-2-methyl-N-(2,2,2-trifluoroethylsulfamoyl)aniline (CID 114257227) is 3-iodo-2-methyl-N-(2,2,2-trifluoroethylsulfamoyl)aniline.
What is the SMILES notation for 3-iodo-2-methyl-N-(2,2,2-trifluoroethylsulfamoyl)aniline?
The canonical SMILES for 3-iodo-2-methyl-N-(2,2,2-trifluoroethylsulfamoyl)aniline is Cc1c(I)cccc1NS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 3-iodo-2-methyl-N-(2,2,2-trifluoroethylsulfamoyl)aniline?
The InChIKey is VVJUIABLNGSVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3IN2O2S/c1-6-7(13)3-2-4-8(6)15-18(16,17)14-5-9(10,11)12/h2-4,14-15H,5H2,1H3.
What are the key properties of 3-iodo-2-methyl-N-(2,2,2-trifluoroethylsulfamoyl)aniline?
3-iodo-2-methyl-N-(2,2,2-trifluoroethylsulfamoyl)aniline has a molecular weight of 394.16 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-methyl-N-(2,2,2-trifluoroethylsulfamoyl)aniline is sourced from PubChem (CID 114257227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).