(S)-N-[1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide

C21H31F3N2OS — CID 172713878

IUPAC(S)-N-[1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESCC(=N[S@@](=O)C(C)(C)C)c1cccc(C(F)(F)C2CCN(C(C)C)CC2)c1F
InChIInChI=1S/C21H31F3N2OS/c1-14(2)26-12-10-16(11-13-26)21(23,24)18-9-7-8-17(19(18)22)15(3)25-28(27)20(4,5)6/h7-9,14,16H,10-13H2,1-6H3/t28-/m0/s1
InChIKeyFPGXJCIGOMPIBA-NDEPHWFRSA-N
MW416.55 g/mol
LogP5.31
Rot. Bonds5

About (S)-N-[1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide

(S)-N-[1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 172713878) has the molecular formula C21H31F3N2OS and a molecular weight of 416.55 g/mol. Its IUPAC name is (S)-N-[1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide
PubChem CID172713878
Molecular FormulaC21H31F3N2OS
Molecular Weight416.55 g/mol
Exact Mass416.21
IUPAC Name(S)-N-[1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESCC(=N[S@@](=O)C(C)(C)C)c1cccc(C(F)(F)C2CCN(C(C)C)CC2)c1F
InChIInChI=1S/C21H31F3N2OS/c1-14(2)26-12-10-16(11-13-26)21(23,24)18-9-7-8-17(19(18)22)15(3)25-28(27)20(4,5)6/h7-9,14,16H,10-13H2,1-6H3/t28-/m0/s1
InChIKeyFPGXJCIGOMPIBA-NDEPHWFRSA-N
XLogP5.31
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.31
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-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide (CID 172713878) is (S)-N-[1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide is CC(=N[S@@](=O)C(C)(C)C)c1cccc(C(F)(F)C2CCN(C(C)C)CC2)c1F.
What is the InChIKey of (S)-N-[1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is FPGXJCIGOMPIBA-NDEPHWFRSA-N. The full InChI is InChI=1S/C21H31F3N2OS/c1-14(2)26-12-10-16(11-13-26)21(23,24)18-9-7-8-17(19(18)22)15(3)25-28(27)20(4,5)6/h7-9,14,16H,10-13H2,1-6H3/t28-/m0/s1.
What are the key properties of (S)-N-[1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide?
(S)-N-[1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 416.55 g/mol, XLogP of 5.31, 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-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 172713878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).