(4R,5R)-2-bromo-1,3-bis(methylsulfonyl)-4,5-diphenyl-1,3,2-diazaborolidine

C16H18BBrN2O4S2 — CID 14940738

IUPAC(4R,5R)-2-bromo-1,3-bis(methylsulfonyl)-4,5-diphenyl-1,3,2-diazaborolidine
SMILESCS(=O)(=O)N1B(Br)N(S(C)(=O)=O)[C@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C16H18BBrN2O4S2/c1-25(21,22)19-15(13-9-5-3-6-10-13)16(14-11-7-4-8-12-14)20(17(19)18)26(2,23)24/h3-12,15-16H,1-2H3/t15-,16-/m1/s1
InChIKeyFAINWDZNHGJHIS-HZPDHXFCSA-N
MW457.18 g/mol
LogP2.39
Rot. Bonds4

About (4R,5R)-2-bromo-1,3-bis(methylsulfonyl)-4,5-diphenyl-1,3,2-diazaborolidine

(4R,5R)-2-bromo-1,3-bis(methylsulfonyl)-4,5-diphenyl-1,3,2-diazaborolidine (PubChem CID 14940738) has the molecular formula C16H18BBrN2O4S2 and a molecular weight of 457.18 g/mol. Its IUPAC name is (4R,5R)-2-bromo-1,3-bis(methylsulfonyl)-4,5-diphenyl-1,3,2-diazaborolidine.

Molecular Properties

Compound Name(4R,5R)-2-bromo-1,3-bis(methylsulfonyl)-4,5-diphenyl-1,3,2-diazaborolidine
PubChem CID14940738
Molecular FormulaC16H18BBrN2O4S2
Molecular Weight457.18 g/mol
Exact Mass456.00
IUPAC Name(4R,5R)-2-bromo-1,3-bis(methylsulfonyl)-4,5-diphenyl-1,3,2-diazaborolidine
SMILESCS(=O)(=O)N1B(Br)N(S(C)(=O)=O)[C@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C16H18BBrN2O4S2/c1-25(21,22)19-15(13-9-5-3-6-10-13)16(14-11-7-4-8-12-14)20(17(19)18)26(2,23)24/h3-12,15-16H,1-2H3/t15-,16-/m1/s1
InChIKeyFAINWDZNHGJHIS-HZPDHXFCSA-N
XLogP2.39
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.18
LogP ≤ 52.39
H-Bond Donors ≤ 50
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 (4R,5R)-2-bromo-1,3-bis(methylsulfonyl)-4,5-diphenyl-1,3,2-diazaborolidine?
The IUPAC name of (4R,5R)-2-bromo-1,3-bis(methylsulfonyl)-4,5-diphenyl-1,3,2-diazaborolidine (CID 14940738) is (4R,5R)-2-bromo-1,3-bis(methylsulfonyl)-4,5-diphenyl-1,3,2-diazaborolidine.
What is the SMILES notation for (4R,5R)-2-bromo-1,3-bis(methylsulfonyl)-4,5-diphenyl-1,3,2-diazaborolidine?
The canonical SMILES for (4R,5R)-2-bromo-1,3-bis(methylsulfonyl)-4,5-diphenyl-1,3,2-diazaborolidine is CS(=O)(=O)N1B(Br)N(S(C)(=O)=O)[C@H](c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of (4R,5R)-2-bromo-1,3-bis(methylsulfonyl)-4,5-diphenyl-1,3,2-diazaborolidine?
The InChIKey is FAINWDZNHGJHIS-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H18BBrN2O4S2/c1-25(21,22)19-15(13-9-5-3-6-10-13)16(14-11-7-4-8-12-14)20(17(19)18)26(2,23)24/h3-12,15-16H,1-2H3/t15-,16-/m1/s1.
What are the key properties of (4R,5R)-2-bromo-1,3-bis(methylsulfonyl)-4,5-diphenyl-1,3,2-diazaborolidine?
(4R,5R)-2-bromo-1,3-bis(methylsulfonyl)-4,5-diphenyl-1,3,2-diazaborolidine has a molecular weight of 457.18 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-bromo-1,3-bis(methylsulfonyl)-4,5-diphenyl-1,3,2-diazaborolidine is sourced from PubChem (CID 14940738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).