(4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-2-(2-methylprop-2-enyl)-4,5-diphenyl-1,3,2-diazaborolidine

C32H33BN2O4S2 — CID 134906244

IUPAC(4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-2-(2-methylprop-2-enyl)-4,5-diphenyl-1,3,2-diazaborolidine
SMILESC=C(C)CB1N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H33BN2O4S2/c1-24(2)23-33-34(40(36,37)29-19-15-25(3)16-20-29)31(27-11-7-5-8-12-27)32(28-13-9-6-10-14-28)35(33)41(38,39)30-21-17-26(4)18-22-30/h5-22,31-32H,1,23H2,2-4H3/t31-,32-/m1/s1
InChIKeyNEVYTFRHLNPYJT-ROJLCIKYSA-N
MW584.57 g/mol
LogP6.55
Rot. Bonds8

About (4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-2-(2-methylprop-2-enyl)-4,5-diphenyl-1,3,2-diazaborolidine

(4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-2-(2-methylprop-2-enyl)-4,5-diphenyl-1,3,2-diazaborolidine (PubChem CID 134906244) has the molecular formula C32H33BN2O4S2 and a molecular weight of 584.57 g/mol. Its IUPAC name is (4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-2-(2-methylprop-2-enyl)-4,5-diphenyl-1,3,2-diazaborolidine.

Molecular Properties

Compound Name(4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-2-(2-methylprop-2-enyl)-4,5-diphenyl-1,3,2-diazaborolidine
PubChem CID134906244
Molecular FormulaC32H33BN2O4S2
Molecular Weight584.57 g/mol
Exact Mass584.20
IUPAC Name(4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-2-(2-methylprop-2-enyl)-4,5-diphenyl-1,3,2-diazaborolidine
SMILESC=C(C)CB1N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H33BN2O4S2/c1-24(2)23-33-34(40(36,37)29-19-15-25(3)16-20-29)31(27-11-7-5-8-12-27)32(28-13-9-6-10-14-28)35(33)41(38,39)30-21-17-26(4)18-22-30/h5-22,31-32H,1,23H2,2-4H3/t31-,32-/m1/s1
InChIKeyNEVYTFRHLNPYJT-ROJLCIKYSA-N
XLogP6.55
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.57
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
CID 134884122
(2S,3S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 24764030
trimethyl-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]silane
CID 15500792
(2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxamide
CID 15326329
2,2-dimethyl-1-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]propan-1-one
CID 10066920
[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]methanol
CID 11336503
(R)-[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanol
CID 102373671
(2R,3S)-4-methylidene-1-(4-methylphenyl)sulfonyl-2,3-diphenylpyrrolidine
CID 131848674
ethyl (4R,5R)-1-(4-methylphenyl)sulfonyl-5-phenyl-4,5-dihydroimidazole-4-carboxylate
CID 10666999
(2S,4R)-3-[(1S)-1-(4-methylphenyl)propyl]-1-(4-methylphenyl)sulfonyl-2,4-diphenylazetidine
CID 46210687
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
(2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine
CID 10950521

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-2-(2-methylprop-2-enyl)-4,5-diphenyl-1,3,2-diazaborolidine?
The IUPAC name of (4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-2-(2-methylprop-2-enyl)-4,5-diphenyl-1,3,2-diazaborolidine (CID 134906244) is (4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-2-(2-methylprop-2-enyl)-4,5-diphenyl-1,3,2-diazaborolidine.
What is the SMILES notation for (4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-2-(2-methylprop-2-enyl)-4,5-diphenyl-1,3,2-diazaborolidine?
The canonical SMILES for (4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-2-(2-methylprop-2-enyl)-4,5-diphenyl-1,3,2-diazaborolidine is C=C(C)CB1N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-2-(2-methylprop-2-enyl)-4,5-diphenyl-1,3,2-diazaborolidine?
The InChIKey is NEVYTFRHLNPYJT-ROJLCIKYSA-N. The full InChI is InChI=1S/C32H33BN2O4S2/c1-24(2)23-33-34(40(36,37)29-19-15-25(3)16-20-29)31(27-11-7-5-8-12-27)32(28-13-9-6-10-14-28)35(33)41(38,39)30-21-17-26(4)18-22-30/h5-22,31-32H,1,23H2,2-4H3/t31-,32-/m1/s1.
What are the key properties of (4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-2-(2-methylprop-2-enyl)-4,5-diphenyl-1,3,2-diazaborolidine?
(4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-2-(2-methylprop-2-enyl)-4,5-diphenyl-1,3,2-diazaborolidine has a molecular weight of 584.57 g/mol, XLogP of 6.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-2-(2-methylprop-2-enyl)-4,5-diphenyl-1,3,2-diazaborolidine is sourced from PubChem (CID 134906244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).