2-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propane-2-sulfinamide

C18H27BF3NO3S — CID 102405355

IUPAC2-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@H](B1OC(C)(C)C(C)(C)O1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H27BF3NO3S/c1-15(2,3)27(24)23-14(19-25-16(4,5)17(6,7)26-19)12-8-10-13(11-9-12)18(20,21)22/h8-11,14,23H,1-7H3/t14-,27?/m0/s1
InChIKeyHIZLXKFDUVJMPX-MMSSRKHESA-N
MW405.29 g/mol
LogP4.43
Rot. Bonds4

About 2-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propane-2-sulfinamide

2-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propane-2-sulfinamide (PubChem CID 102405355) has the molecular formula C18H27BF3NO3S and a molecular weight of 405.29 g/mol. Its IUPAC name is 2-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propane-2-sulfinamide.

Molecular Properties

Compound Name2-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propane-2-sulfinamide
PubChem CID102405355
Molecular FormulaC18H27BF3NO3S
Molecular Weight405.29 g/mol
Exact Mass405.18
IUPAC Name2-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@H](B1OC(C)(C)C(C)(C)O1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H27BF3NO3S/c1-15(2,3)27(24)23-14(19-25-16(4,5)17(6,7)26-19)12-8-10-13(11-9-12)18(20,21)22/h8-11,14,23H,1-7H3/t14-,27?/m0/s1
InChIKeyHIZLXKFDUVJMPX-MMSSRKHESA-N
XLogP4.43
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propane-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 2-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propane-2-sulfinamide?
The IUPAC name of 2-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propane-2-sulfinamide (CID 102405355) is 2-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propane-2-sulfinamide.
What is the SMILES notation for 2-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propane-2-sulfinamide?
The canonical SMILES for 2-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propane-2-sulfinamide is CC(C)(C)S(=O)N[C@H](B1OC(C)(C)C(C)(C)O1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propane-2-sulfinamide?
The InChIKey is HIZLXKFDUVJMPX-MMSSRKHESA-N. The full InChI is InChI=1S/C18H27BF3NO3S/c1-15(2,3)27(24)23-14(19-25-16(4,5)17(6,7)26-19)12-8-10-13(11-9-12)18(20,21)22/h8-11,14,23H,1-7H3/t14-,27?/m0/s1.
What are the key properties of 2-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propane-2-sulfinamide?
2-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propane-2-sulfinamide has a molecular weight of 405.29 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propane-2-sulfinamide is sourced from PubChem (CID 102405355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).