(S)-N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide

C18H17F7N2OS — CID 89310493

IUPAC(S)-N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@@H](c1ccc(C(F)(F)F)c(F)c1)c1ncccc1C(F)(F)F
InChIInChI=1S/C18H17F7N2OS/c1-16(2,3)29(28)27-14(15-12(18(23,24)25)5-4-8-26-15)10-6-7-11(13(19)9-10)17(20,21)22/h4-9,14,27H,1-3H3/t14-,29-/m0/s1
InChIKeyXQFMEUKAQVENDW-MMEWPQADSA-N
MW442.40 g/mol
LogP5.40
Rot. Bonds4

About (S)-N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide

(S)-N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide (PubChem CID 89310493) has the molecular formula C18H17F7N2OS and a molecular weight of 442.40 g/mol. Its IUPAC name is (S)-N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide
PubChem CID89310493
Molecular FormulaC18H17F7N2OS
Molecular Weight442.40 g/mol
Exact Mass442.09
IUPAC Name(S)-N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@@H](c1ccc(C(F)(F)F)c(F)c1)c1ncccc1C(F)(F)F
InChIInChI=1S/C18H17F7N2OS/c1-16(2,3)29(28)27-14(15-12(18(23,24)25)5-4-8-26-15)10-6-7-11(13(19)9-10)17(20,21)22/h4-9,14,27H,1-3H3/t14-,29-/m0/s1
InChIKeyXQFMEUKAQVENDW-MMEWPQADSA-N
XLogP5.40
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.40
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (S)-N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide (CID 89310493) is (S)-N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)N[C@@H](c1ccc(C(F)(F)F)c(F)c1)c1ncccc1C(F)(F)F.
What is the InChIKey of (S)-N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is XQFMEUKAQVENDW-MMEWPQADSA-N. The full InChI is InChI=1S/C18H17F7N2OS/c1-16(2,3)29(28)27-14(15-12(18(23,24)25)5-4-8-26-15)10-6-7-11(13(19)9-10)17(20,21)22/h4-9,14,27H,1-3H3/t14-,29-/m0/s1.
What are the key properties of (S)-N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 442.40 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 89310493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).