5-bromo-3-methyl-2-N-(2,2,2-trifluoroethylsulfamoyl)benzene-1,2-diamine

C9H11BrF3N3O2S — CID 114804603

IUPAC5-bromo-3-methyl-2-N-(2,2,2-trifluoroethylsulfamoyl)benzene-1,2-diamine
SMILESCc1cc(Br)cc(N)c1NS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C9H11BrF3N3O2S/c1-5-2-6(10)3-7(14)8(5)16-19(17,18)15-4-9(11,12)13/h2-3,15-16H,4,14H2,1H3
InChIKeyGRBDBTHFAOZOIT-UHFFFAOYSA-N
MW362.17 g/mol
LogP2.15
Rot. Bonds4

About 5-bromo-3-methyl-2-N-(2,2,2-trifluoroethylsulfamoyl)benzene-1,2-diamine

5-bromo-3-methyl-2-N-(2,2,2-trifluoroethylsulfamoyl)benzene-1,2-diamine (PubChem CID 114804603) has the molecular formula C9H11BrF3N3O2S and a molecular weight of 362.17 g/mol. Its IUPAC name is 5-bromo-3-methyl-2-N-(2,2,2-trifluoroethylsulfamoyl)benzene-1,2-diamine.

Molecular Properties

Compound Name5-bromo-3-methyl-2-N-(2,2,2-trifluoroethylsulfamoyl)benzene-1,2-diamine
PubChem CID114804603
Molecular FormulaC9H11BrF3N3O2S
Molecular Weight362.17 g/mol
Exact Mass360.97
IUPAC Name5-bromo-3-methyl-2-N-(2,2,2-trifluoroethylsulfamoyl)benzene-1,2-diamine
SMILESCc1cc(Br)cc(N)c1NS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C9H11BrF3N3O2S/c1-5-2-6(10)3-7(14)8(5)16-19(17,18)15-4-9(11,12)13/h2-3,15-16H,4,14H2,1H3
InChIKeyGRBDBTHFAOZOIT-UHFFFAOYSA-N
XLogP2.15
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.17
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-1-N-(2,2,2-trifluoroethylsulfamoyl)benzene-1,4-diamine
CID 114804848
5-bromo-3-methyl-2-N-(propan-2-ylsulfamoyl)benzene-1,2-diamine
CID 114804604
4-bromo-3,5-dimethyl-N-(2,2,2-trifluoroethylsulfamoyl)aniline
CID 107575153
ethyl 2-[(2-amino-4-bromo-6-methylphenyl)sulfamoyl]acetate
CID 61456633
4-bromo-N-(2,2,2-trifluoroethylsulfamoyl)aniline
CID 114808728
N-(2-amino-4-bromo-6-methylphenyl)-2,5-difluorobenzenesulfonamide
CID 43550987
N-(2-amino-4-bromo-6-methylphenyl)-2,4-difluorobenzenesulfonamide
CID 43550996
N-(2-amino-4-bromo-6-methylphenyl)-5-ethylthiophene-2-sulfonamide
CID 61454204
2-N-(2,2,2-trifluoroethylsulfamoyl)benzene-1,2-diamine
CID 114804202
methyl 4-[(2-amino-4-bromo-6-methylphenyl)sulfamoyl]butanoate
CID 61457360
N-(2-amino-4-bromo-6-methylphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43551023
N-(2-amino-4-bromo-6-methylphenyl)-4-cyanobenzenesulfonamide
CID 43551010

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-2-N-(2,2,2-trifluoroethylsulfamoyl)benzene-1,2-diamine?
The IUPAC name of 5-bromo-3-methyl-2-N-(2,2,2-trifluoroethylsulfamoyl)benzene-1,2-diamine (CID 114804603) is 5-bromo-3-methyl-2-N-(2,2,2-trifluoroethylsulfamoyl)benzene-1,2-diamine.
What is the SMILES notation for 5-bromo-3-methyl-2-N-(2,2,2-trifluoroethylsulfamoyl)benzene-1,2-diamine?
The canonical SMILES for 5-bromo-3-methyl-2-N-(2,2,2-trifluoroethylsulfamoyl)benzene-1,2-diamine is Cc1cc(Br)cc(N)c1NS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 5-bromo-3-methyl-2-N-(2,2,2-trifluoroethylsulfamoyl)benzene-1,2-diamine?
The InChIKey is GRBDBTHFAOZOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF3N3O2S/c1-5-2-6(10)3-7(14)8(5)16-19(17,18)15-4-9(11,12)13/h2-3,15-16H,4,14H2,1H3.
What are the key properties of 5-bromo-3-methyl-2-N-(2,2,2-trifluoroethylsulfamoyl)benzene-1,2-diamine?
5-bromo-3-methyl-2-N-(2,2,2-trifluoroethylsulfamoyl)benzene-1,2-diamine has a molecular weight of 362.17 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-2-N-(2,2,2-trifluoroethylsulfamoyl)benzene-1,2-diamine is sourced from PubChem (CID 114804603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).