N-[[3-chloro-2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide

C19H19ClF3NO2S2 — CID 129078840

IUPACN-[[3-chloro-2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NCc1cc(C(F)(F)F)cc(Cl)c1Sc1ccccc1C=O
InChIInChI=1S/C19H19ClF3NO2S2/c1-18(2,3)28(26)24-10-13-8-14(19(21,22)23)9-15(20)17(13)27-16-7-5-4-6-12(16)11-25/h4-9,11,24H,10H2,1-3H3
InChIKeyKFJTWVSLSUVNTA-UHFFFAOYSA-N
MW449.95 g/mol
LogP5.87
Rot. Bonds6

About N-[[3-chloro-2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide

N-[[3-chloro-2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide (PubChem CID 129078840) has the molecular formula C19H19ClF3NO2S2 and a molecular weight of 449.95 g/mol. Its IUPAC name is N-[[3-chloro-2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[[3-chloro-2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide
PubChem CID129078840
Molecular FormulaC19H19ClF3NO2S2
Molecular Weight449.95 g/mol
Exact Mass449.05
IUPAC NameN-[[3-chloro-2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NCc1cc(C(F)(F)F)cc(Cl)c1Sc1ccccc1C=O
InChIInChI=1S/C19H19ClF3NO2S2/c1-18(2,3)28(26)24-10-13-8-14(19(21,22)23)9-15(20)17(13)27-16-7-5-4-6-12(16)11-25/h4-9,11,24H,10H2,1-3H3
InChIKeyKFJTWVSLSUVNTA-UHFFFAOYSA-N
XLogP5.87
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.95
LogP ≤ 55.87
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

2-[2-(Aminomethyl)-4-chloro-6-(trifluoromethyl)phenyl]sulfanylbenzaldehyde
CID 129079273
N-[[2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide
CID 129079287
2-[2-(Aminomethyl)-6-chloro-4-(trifluoromethyl)phenyl]sulfanylbenzaldehyde
CID 129079359
N-[[5-chloro-2-(2-formylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide
CID 129079409
Tert-butyl-[[3-chloro-2-(2-formylphenyl)-4-sulfanyl-5-(trifluoromethyl)phenyl]methylamino]-oxidosulfanium
CID 175543558
Tert-butyl-[[5-chloro-2-(2-formylphenyl)-4-sulfanyl-3-(trifluoromethyl)phenyl]methylamino]-oxidosulfanium
CID 175543559
2-(2-Chlorophenyl)sulfanyl-5-(trifluoromethyl)benzamide
CID 153738811
[[2-(2-Formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methylamino]-oxosulfanium
CID 162572385
N-[[2-(2-formylphenyl)sulfanyl-3-methylphenyl]methyl]-2-methylpropane-2-sulfinamide
CID 129078852
N-[[3,5-dichloro-2-(2-formylphenyl)sulfanylphenyl]methyl]-2-methylpropane-2-sulfinamide
CID 129078861
N-[[3,6-dichloro-2-(2-formylphenyl)sulfanylphenyl]methyl]-2-methylpropane-2-sulfinamide
CID 129078970
2-[2-(Aminomethyl)-6-chlorophenyl]sulfanylbenzaldehyde
CID 129078982

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[[3-chloro-2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide (CID 129078840) is N-[[3-chloro-2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[[3-chloro-2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[[3-chloro-2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)NCc1cc(C(F)(F)F)cc(Cl)c1Sc1ccccc1C=O.
What is the InChIKey of N-[[3-chloro-2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is KFJTWVSLSUVNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3NO2S2/c1-18(2,3)28(26)24-10-13-8-14(19(21,22)23)9-15(20)17(13)27-16-7-5-4-6-12(16)11-25/h4-9,11,24H,10H2,1-3H3.
What are the key properties of N-[[3-chloro-2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide?
N-[[3-chloro-2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 449.95 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 129078840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).