(S)-N-[1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide

C17H22F3NO2S — CID 154505277

IUPAC(S)-N-[1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESCC(=N[S@@](=O)C(C)(C)C)c1ccc(C(F)(F)F)c(OCC2CC2)c1
InChIInChI=1S/C17H22F3NO2S/c1-11(21-24(22)16(2,3)4)13-7-8-14(17(18,19)20)15(9-13)23-10-12-5-6-12/h7-9,12H,5-6,10H2,1-4H3/t24-/m0/s1
InChIKeyFDZZVBBPKLYOHR-DEOSSOPVSA-N
MW361.43 g/mol
LogP4.77
Rot. Bonds5

About (S)-N-[1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide

(S)-N-[1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 154505277) has the molecular formula C17H22F3NO2S and a molecular weight of 361.43 g/mol. Its IUPAC name is (S)-N-[1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide
PubChem CID154505277
Molecular FormulaC17H22F3NO2S
Molecular Weight361.43 g/mol
Exact Mass361.13
IUPAC Name(S)-N-[1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESCC(=N[S@@](=O)C(C)(C)C)c1ccc(C(F)(F)F)c(OCC2CC2)c1
InChIInChI=1S/C17H22F3NO2S/c1-11(21-24(22)16(2,3)4)13-7-8-14(17(18,19)20)15(9-13)23-10-12-5-6-12/h7-9,12H,5-6,10H2,1-4H3/t24-/m0/s1
InChIKeyFDZZVBBPKLYOHR-DEOSSOPVSA-N
XLogP4.77
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide (CID 154505277) is (S)-N-[1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide is CC(=N[S@@](=O)C(C)(C)C)c1ccc(C(F)(F)F)c(OCC2CC2)c1.
What is the InChIKey of (S)-N-[1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is FDZZVBBPKLYOHR-DEOSSOPVSA-N. The full InChI is InChI=1S/C17H22F3NO2S/c1-11(21-24(22)16(2,3)4)13-7-8-14(17(18,19)20)15(9-13)23-10-12-5-6-12/h7-9,12H,5-6,10H2,1-4H3/t24-/m0/s1.
What are the key properties of (S)-N-[1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide?
(S)-N-[1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 361.43 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 154505277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).