3-[(dimethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide

C16H17F3N2O2S2 — CID 44568323

IUPAC3-[(dimethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide
SMILESCN(C)Cc1cc(S(N)(=O)=O)ccc1Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N2O2S2/c1-21(2)10-11-8-14(25(20,22)23)6-7-15(11)24-13-5-3-4-12(9-13)16(17,18)19/h3-9H,10H2,1-2H3,(H2,20,22,23)
InChIKeyZMMDUENTAOWDLQ-UHFFFAOYSA-N
MW390.45 g/mol
LogP3.57
Rot. Bonds5

About 3-[(dimethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide

3-[(dimethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide (PubChem CID 44568323) has the molecular formula C16H17F3N2O2S2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide
PubChem CID44568323
Molecular FormulaC16H17F3N2O2S2
Molecular Weight390.45 g/mol
Exact Mass390.07
IUPAC Name3-[(dimethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide
SMILESCN(C)Cc1cc(S(N)(=O)=O)ccc1Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N2O2S2/c1-21(2)10-11-8-14(25(20,22)23)6-7-15(11)24-13-5-3-4-12(9-13)16(17,18)19/h3-9H,10H2,1-2H3,(H2,20,22,23)
InChIKeyZMMDUENTAOWDLQ-UHFFFAOYSA-N
XLogP3.57
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(dimethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide?
The IUPAC name of 3-[(dimethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide (CID 44568323) is 3-[(dimethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide.
What is the SMILES notation for 3-[(dimethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide?
The canonical SMILES for 3-[(dimethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide is CN(C)Cc1cc(S(N)(=O)=O)ccc1Sc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[(dimethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide?
The InChIKey is ZMMDUENTAOWDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2S2/c1-21(2)10-11-8-14(25(20,22)23)6-7-15(11)24-13-5-3-4-12(9-13)16(17,18)19/h3-9H,10H2,1-2H3,(H2,20,22,23).
What are the key properties of 3-[(dimethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide?
3-[(dimethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide has a molecular weight of 390.45 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide is sourced from PubChem (CID 44568323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).