(R)-N-[(1S)-1,3-diphenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2-methylpropane-2-sulfinamide

C25H36BNO3S — CID 71812840

IUPAC(R)-N-[(1S)-1,3-diphenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@](CCc1ccccc1)(B1OC(C)(C)C(C)(C)O1)c1ccccc1
InChIInChI=1S/C25H36BNO3S/c1-22(2,3)31(28)27-25(21-16-12-9-13-17-21,19-18-20-14-10-8-11-15-20)26-29-23(4,5)24(6,7)30-26/h8-17,27H,18-19H2,1-7H3/t25-,31+/m0/s1
InChIKeyQPUHSXRWRLNKBQ-VVFBEHOQSA-N
MW441.45 g/mol
LogP5.20
Rot. Bonds7

About (R)-N-[(1S)-1,3-diphenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1S)-1,3-diphenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2-methylpropane-2-sulfinamide (PubChem CID 71812840) has the molecular formula C25H36BNO3S and a molecular weight of 441.45 g/mol. Its IUPAC name is (R)-N-[(1S)-1,3-diphenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(1S)-1,3-diphenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2-methylpropane-2-sulfinamide
PubChem CID71812840
Molecular FormulaC25H36BNO3S
Molecular Weight441.45 g/mol
Exact Mass441.25
IUPAC Name(R)-N-[(1S)-1,3-diphenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@](CCc1ccccc1)(B1OC(C)(C)C(C)(C)O1)c1ccccc1
InChIInChI=1S/C25H36BNO3S/c1-22(2,3)31(28)27-25(21-16-12-9-13-17-21,19-18-20-14-10-8-11-15-20)26-29-23(4,5)24(6,7)30-26/h8-17,27H,18-19H2,1-7H3/t25-,31+/m0/s1
InChIKeyQPUHSXRWRLNKBQ-VVFBEHOQSA-N
XLogP5.20
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (R)-N-[(1S)-1,3-diphenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1S)-1,3-diphenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2-methylpropane-2-sulfinamide (CID 71812840) is (R)-N-[(1S)-1,3-diphenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1S)-1,3-diphenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(1S)-1,3-diphenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@](CCc1ccccc1)(B1OC(C)(C)C(C)(C)O1)c1ccccc1.
What is the InChIKey of (R)-N-[(1S)-1,3-diphenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2-methylpropane-2-sulfinamide?
The InChIKey is QPUHSXRWRLNKBQ-VVFBEHOQSA-N. The full InChI is InChI=1S/C25H36BNO3S/c1-22(2,3)31(28)27-25(21-16-12-9-13-17-21,19-18-20-14-10-8-11-15-20)26-29-23(4,5)24(6,7)30-26/h8-17,27H,18-19H2,1-7H3/t25-,31+/m0/s1.
What are the key properties of (R)-N-[(1S)-1,3-diphenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1S)-1,3-diphenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2-methylpropane-2-sulfinamide has a molecular weight of 441.45 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(1S)-1,3-diphenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 71812840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).