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

C16H17F3N2O2S2 — CID 44568322

IUPAC3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide
SMILESCN(C)Cc1cc(S(N)(=O)=O)ccc1Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N2O2S2/c1-21(2)10-11-9-14(25(20,22)23)7-8-15(11)24-13-5-3-12(4-6-13)16(17,18)19/h3-9H,10H2,1-2H3,(H2,20,22,23)
InChIKeyJMOZPPPEEGAIOO-UHFFFAOYSA-N
MW390.45 g/mol
LogP3.57
Rot. Bonds5

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

3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide (PubChem CID 44568322) has the molecular formula C16H17F3N2O2S2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide
PubChem CID44568322
Molecular FormulaC16H17F3N2O2S2
Molecular Weight390.45 g/mol
Exact Mass390.07
IUPAC Name3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide
SMILESCN(C)Cc1cc(S(N)(=O)=O)ccc1Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N2O2S2/c1-21(2)10-11-9-14(25(20,22)23)7-8-15(11)24-13-5-3-12(4-6-13)16(17,18)19/h3-9H,10H2,1-2H3,(H2,20,22,23)
InChIKeyJMOZPPPEEGAIOO-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

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Related Compounds

N,N-dimethyl(2-(3-(trifluoromethyl)phenylthio)phenyl)methanamine
CID 826771
N,N-dimethyl(2-(4-(trifluoromethyl)phenylthio)phenyl)methanamine
CID 16640939
N-benzyl-N-methyl-4-(methylthio)benzenesulfonamide
CID 967344
3-((Dimethylamino)methyl)-4-(3-(trifluoromethyl)phenylthio)benzenesulfonamide
CID 44568323
3-((Dimethylamino)methyl)-4-(4-(methylthio)phenylthio)benzenesulfonamide
CID 44568348
(+/-)-3-((Dimethylamino)methyl)-4-(4-(trifluoromethyl)phenylsulfinyl)benzenesulfonamide
CID 44568324
N,N-dimethyl-5-(4-methylpiperazin-1-yl)benzo[b][1]benzothiepine-3-sulfonamide
CID 40101
N-benzyl-4-methyl-N-[(E)-6,6,6-trifluorohex-3-enyl]benzenesulfonamide
CID 134838642
N-(5,5-difluoro-5-(phenylsulfonyl)pentyl)-N,4-dimethylbenzenesulfonamide
CID 163297777
1-[(2-Tert-butylsulfanylphenyl)methyl]-4-(2,4-difluorophenyl)sulfonylpiperazine
CID 6737101
N-benzyl-N-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 3736037
[5-[(E)-2-(2,4-difluorophenyl)vinyl]-2-(phenylsulfonyl)benzyl]dimethylamine
CID 21099519

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide?
The IUPAC name of 3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide (CID 44568322) is 3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide.
What is the SMILES notation for 3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide?
The canonical SMILES for 3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide is CN(C)Cc1cc(S(N)(=O)=O)ccc1Sc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide?
The InChIKey is JMOZPPPEEGAIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2S2/c1-21(2)10-11-9-14(25(20,22)23)7-8-15(11)24-13-5-3-12(4-6-13)16(17,18)19/h3-9H,10H2,1-2H3,(H2,20,22,23).
What are the key properties of 3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide?
3-[(dimethylamino)methyl]-4-[4-(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-[4-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide is sourced from PubChem (CID 44568322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).