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

C21H25BF3NO4S — CID 154713229

IUPAC4-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](B2OC(C)(C)C(C)(C)O2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H25BF3NO4S/c1-14-6-12-17(13-7-14)31(27,28)26-18(22-29-19(2,3)20(4,5)30-22)15-8-10-16(11-9-15)21(23,24)25/h6-13,18,26H,1-5H3/t18-/m0/s1
InChIKeyPJYDQSUKIFGPPO-SFHVURJKSA-N
MW455.31 g/mol
LogP4.66
Rot. Bonds5

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

4-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (PubChem CID 154713229) has the molecular formula C21H25BF3NO4S and a molecular weight of 455.31 g/mol. Its IUPAC name is 4-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
PubChem CID154713229
Molecular FormulaC21H25BF3NO4S
Molecular Weight455.31 g/mol
Exact Mass455.15
IUPAC Name4-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](B2OC(C)(C)C(C)(C)O2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H25BF3NO4S/c1-14-6-12-17(13-7-14)31(27,28)26-18(22-29-19(2,3)20(4,5)30-22)15-8-10-16(11-9-15)21(23,24)25/h6-13,18,26H,1-5H3/t18-/m0/s1
InChIKeyPJYDQSUKIFGPPO-SFHVURJKSA-N
XLogP4.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (CID 154713229) is 4-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H](B2OC(C)(C)C(C)(C)O2)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is PJYDQSUKIFGPPO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25BF3NO4S/c1-14-6-12-17(13-7-14)31(27,28)26-18(22-29-19(2,3)20(4,5)30-22)15-8-10-16(11-9-15)21(23,24)25/h6-13,18,26H,1-5H3/t18-/m0/s1.
What are the key properties of 4-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
4-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 455.31 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 154713229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).