1-N-methyl-4-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzene-1,4-disulfonamide

C15H15F3N2O4S3 — CID 46635998

IUPAC1-N-methyl-4-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzene-1,4-disulfonamide
SMILESCNS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccccc2SCC(F)(F)F)cc1
InChIInChI=1S/C15H15F3N2O4S3/c1-19-26(21,22)11-6-8-12(9-7-11)27(23,24)20-13-4-2-3-5-14(13)25-10-15(16,17)18/h2-9,19-20H,10H2,1H3
InChIKeyDNWZPQVBUHRSQE-UHFFFAOYSA-N
MW440.49 g/mol
LogP3.05
Rot. Bonds7

About 1-N-methyl-4-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzene-1,4-disulfonamide

1-N-methyl-4-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzene-1,4-disulfonamide (PubChem CID 46635998) has the molecular formula C15H15F3N2O4S3 and a molecular weight of 440.49 g/mol. Its IUPAC name is 1-N-methyl-4-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-methyl-4-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzene-1,4-disulfonamide
PubChem CID46635998
Molecular FormulaC15H15F3N2O4S3
Molecular Weight440.49 g/mol
Exact Mass440.01
IUPAC Name1-N-methyl-4-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzene-1,4-disulfonamide
SMILESCNS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccccc2SCC(F)(F)F)cc1
InChIInChI=1S/C15H15F3N2O4S3/c1-19-26(21,22)11-6-8-12(9-7-11)27(23,24)20-13-4-2-3-5-14(13)25-10-15(16,17)18/h2-9,19-20H,10H2,1H3
InChIKeyDNWZPQVBUHRSQE-UHFFFAOYSA-N
XLogP3.05
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-N-methyl-4-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzene-1,4-disulfonamide 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

4-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzenesulfonamide
CID 16615645
1-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]pyrazole-4-sulfonamide
CID 55647338
1-(sulfamoylamino)-2-(2,2,2-trifluoroethylsulfanyl)benzene
CID 112573492
N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 16615646
4-methoxy-3-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzenesulfonamide
CID 16962565
1-N-methyl-4-N-(2-phenylsulfanylphenyl)benzene-1,4-disulfonamide
CID 25331209
N-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 63091072
N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrazole-5-sulfonamide
CID 102691731
2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]sulfamoyl]acetic acid
CID 43361756
N-(2-ethylsulfanylphenyl)-4-methylsulfanylbenzenesulfonamide
CID 28570483
3-oxo-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide
CID 16621028
N-(1,1-difluoropropan-2-yl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 102868476

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-4-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzene-1,4-disulfonamide?
The IUPAC name of 1-N-methyl-4-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzene-1,4-disulfonamide (CID 46635998) is 1-N-methyl-4-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-methyl-4-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzene-1,4-disulfonamide?
The canonical SMILES for 1-N-methyl-4-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzene-1,4-disulfonamide is CNS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccccc2SCC(F)(F)F)cc1.
What is the InChIKey of 1-N-methyl-4-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzene-1,4-disulfonamide?
The InChIKey is DNWZPQVBUHRSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O4S3/c1-19-26(21,22)11-6-8-12(9-7-11)27(23,24)20-13-4-2-3-5-14(13)25-10-15(16,17)18/h2-9,19-20H,10H2,1H3.
What are the key properties of 1-N-methyl-4-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzene-1,4-disulfonamide?
1-N-methyl-4-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzene-1,4-disulfonamide has a molecular weight of 440.49 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-4-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzene-1,4-disulfonamide is sourced from PubChem (CID 46635998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).