3-methylsulfonyl-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine

C10H13F3N2O2S2 — CID 106426460

IUPAC3-methylsulfonyl-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine
SMILESCS(=O)(=O)c1cccc(NCCSC(F)(F)F)c1N
InChIInChI=1S/C10H13F3N2O2S2/c1-19(16,17)8-4-2-3-7(9(8)14)15-5-6-18-10(11,12)13/h2-4,15H,5-6,14H2,1H3
InChIKeyBSSSLBGZMKMDTF-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.34
Rot. Bonds5

About 3-methylsulfonyl-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine

3-methylsulfonyl-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine (PubChem CID 106426460) has the molecular formula C10H13F3N2O2S2 and a molecular weight of 314.35 g/mol. Its IUPAC name is 3-methylsulfonyl-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-methylsulfonyl-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine
PubChem CID106426460
Molecular FormulaC10H13F3N2O2S2
Molecular Weight314.35 g/mol
Exact Mass314.04
IUPAC Name3-methylsulfonyl-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine
SMILESCS(=O)(=O)c1cccc(NCCSC(F)(F)F)c1N
InChIInChI=1S/C10H13F3N2O2S2/c1-19(16,17)8-4-2-3-7(9(8)14)15-5-6-18-10(11,12)13/h2-4,15H,5-6,14H2,1H3
InChIKeyBSSSLBGZMKMDTF-UHFFFAOYSA-N
XLogP2.34
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methylsulfonyl-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine 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

2-(2-amino-3-methylsulfonylanilino)ethylurea
CID 83117083
2-amino-3-(2-methylsulfanylethylamino)benzenesulfonamide
CID 112674920
3-methylsulfonyl-1-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine
CID 82002582
1-N-[(1-methylcyclopropyl)methyl]-3-methylsulfonylbenzene-1,2-diamine
CID 114099168
2-amino-N,N-dimethyl-3-(3,3,3-trifluoropropylamino)benzenesulfonamide
CID 107116285
3-methoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
CID 102809331
2-[(2-amino-3-methylsulfonylanilino)methyl]-2-ethylbutan-1-ol
CID 106251375
2-[2-(trifluoromethylsulfanyl)ethylamino]benzonitrile
CID 115586125
3-methylsulfonyl-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine
CID 106394075
2-amino-3-(3-methylsulfanylpropylamino)benzenesulfonamide
CID 112674921
3-(2-amino-3-methylsulfonylanilino)-3-methylbutanamide
CID 106095627
2-amino-N,N-dimethyl-3-(3-methylsulfonylpropylamino)benzenesulfonamide
CID 107116170

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine?
The IUPAC name of 3-methylsulfonyl-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine (CID 106426460) is 3-methylsulfonyl-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 3-methylsulfonyl-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 3-methylsulfonyl-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine is CS(=O)(=O)c1cccc(NCCSC(F)(F)F)c1N.
What is the InChIKey of 3-methylsulfonyl-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine?
The InChIKey is BSSSLBGZMKMDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2S2/c1-19(16,17)8-4-2-3-7(9(8)14)15-5-6-18-10(11,12)13/h2-4,15H,5-6,14H2,1H3.
What are the key properties of 3-methylsulfonyl-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine?
3-methylsulfonyl-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine has a molecular weight of 314.35 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 106426460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).