N-[[2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide

C19H20F3NO2S2 — CID 129079287

IUPACN-[[2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NCc1cc(C(F)(F)F)ccc1Sc1ccccc1C=O
InChIInChI=1S/C19H20F3NO2S2/c1-18(2,3)27(25)23-11-14-10-15(19(20,21)22)8-9-17(14)26-16-7-5-4-6-13(16)12-24/h4-10,12,23H,11H2,1-3H3
InChIKeyDHMYDVJGGWOHDF-UHFFFAOYSA-N
MW415.50 g/mol
LogP5.22
Rot. Bonds6

About N-[[2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide

N-[[2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide (PubChem CID 129079287) has the molecular formula C19H20F3NO2S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is N-[[2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[[2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide
PubChem CID129079287
Molecular FormulaC19H20F3NO2S2
Molecular Weight415.50 g/mol
Exact Mass415.09
IUPAC NameN-[[2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NCc1cc(C(F)(F)F)ccc1Sc1ccccc1C=O
InChIInChI=1S/C19H20F3NO2S2/c1-18(2,3)27(25)23-11-14-10-15(19(20,21)22)8-9-17(14)26-16-7-5-4-6-13(16)12-24/h4-10,12,23H,11H2,1-3H3
InChIKeyDHMYDVJGGWOHDF-UHFFFAOYSA-N
XLogP5.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.50
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3,5-bis(trifluoromethyl)benzamide
CID 2819824
2-(Benzylamino)sulfanyl-6-(trifluoromethyl)thiochromen-4-one
CID 176436862
2-({4-[(E)-2-(2,4-difluorophenyl)vinyl]phenyl}sulfonyl)-3-methylbenzamide
CID 21099431
2-[2-formyl-4-(trifluoromethyl)phenyl]sulfanyl-N,N-dimethylbenzamide
CID 53936911
2-[4-[2-(2,4-Difluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzamide
CID 68535747
N-[[3-chloro-2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide
CID 129078840
2-[2-(Aminomethyl)-4-fluorophenyl]sulfanylbenzaldehyde
CID 129078854
2-[2-(Aminomethyl)-5-(trifluoromethyl)phenyl]sulfanylbenzaldehyde
CID 129078878
N-[[2-(2-formylphenyl)sulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide
CID 129079066
2-[2-(Aminomethyl)-6-fluorophenyl]sulfanylbenzaldehyde
CID 129079119
2-[2-(Aminomethyl)-3-fluorophenyl]sulfanylbenzaldehyde
CID 129079159
2-[2-(Aminomethyl)-4-(trifluoromethyl)phenyl]sulfanylbenzaldehyde
CID 129079201

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[[2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide (CID 129079287) is N-[[2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[[2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[[2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)NCc1cc(C(F)(F)F)ccc1Sc1ccccc1C=O.
What is the InChIKey of N-[[2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is DHMYDVJGGWOHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO2S2/c1-18(2,3)27(25)23-11-14-10-15(19(20,21)22)8-9-17(14)26-16-7-5-4-6-13(16)12-24/h4-10,12,23H,11H2,1-3H3.
What are the key properties of N-[[2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide?
N-[[2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 415.50 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 129079287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).