2-[(1R)-1-bromoethyl]-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrrolidine

C21H34BrNO2S — CID 135059247

IUPAC2-[(1R)-1-bromoethyl]-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrrolidine
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCCC2[C@@H](C)Br)c(C(C)C)c1
InChIInChI=1S/C21H34BrNO2S/c1-13(2)17-11-18(14(3)4)21(19(12-17)15(5)6)26(24,25)23-10-8-9-20(23)16(7)22/h11-16,20H,8-10H2,1-7H3/t16-,20?/m1/s1
InChIKeyYUFGFYINMFOVAE-QRIPLOBPSA-N
MW444.48 g/mol
LogP5.99
Rot. Bonds6

About 2-[(1R)-1-bromoethyl]-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrrolidine

2-[(1R)-1-bromoethyl]-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrrolidine (PubChem CID 135059247) has the molecular formula C21H34BrNO2S and a molecular weight of 444.48 g/mol. Its IUPAC name is 2-[(1R)-1-bromoethyl]-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrrolidine.

Molecular Properties

Compound Name2-[(1R)-1-bromoethyl]-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrrolidine
PubChem CID135059247
Molecular FormulaC21H34BrNO2S
Molecular Weight444.48 g/mol
Exact Mass443.15
IUPAC Name2-[(1R)-1-bromoethyl]-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrrolidine
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCCC2[C@@H](C)Br)c(C(C)C)c1
InChIInChI=1S/C21H34BrNO2S/c1-13(2)17-11-18(14(3)4)21(19(12-17)15(5)6)26(24,25)23-10-8-9-20(23)16(7)22/h11-16,20H,8-10H2,1-7H3/t16-,20?/m1/s1
InChIKeyYUFGFYINMFOVAE-QRIPLOBPSA-N
XLogP5.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(Mesitylsulfonyl)pyrrolidine
CID 780023
4-(1-Methylpyrrolidin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine
CID 118308361
(2S,4R)-4-bromo-1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)piperidine
CID 16079654
(2R,4R)-4-bromo-2-cyclohexyl-1-(4-methylphenyl)sulfonylpiperidine
CID 44425732
{[2,4,6-Tris(methylethyl)phenyl]sulfonyl}pyrrolidine
CID 754181
2-(Bromomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 53495694
1-(4-Tert-butyl-2,6-dimethylphenyl)sulfonyl-3-fluoropyrrolidine
CID 58382858
(2R)-1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-2-(fluoromethyl)pyrrolidine
CID 68782015
1-(4-Tert-butyl-2,6-dimethylphenyl)sulfinyl-2-(fluoromethyl)pyrrolidine
CID 68787857
(2R,4S)-1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-fluoro-2-methylpyrrolidine
CID 70919792
2,2-Dimethyl-1-[4-propan-2-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 90161756
(2R,5S)-2-methyl-3-phenyl-5-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonyl-2,5-dihydropyrrole
CID 10500195

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-bromoethyl]-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrrolidine?
The IUPAC name of 2-[(1R)-1-bromoethyl]-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrrolidine (CID 135059247) is 2-[(1R)-1-bromoethyl]-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrrolidine.
What is the SMILES notation for 2-[(1R)-1-bromoethyl]-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrrolidine?
The canonical SMILES for 2-[(1R)-1-bromoethyl]-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrrolidine is CC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCCC2[C@@H](C)Br)c(C(C)C)c1.
What is the InChIKey of 2-[(1R)-1-bromoethyl]-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrrolidine?
The InChIKey is YUFGFYINMFOVAE-QRIPLOBPSA-N. The full InChI is InChI=1S/C21H34BrNO2S/c1-13(2)17-11-18(14(3)4)21(19(12-17)15(5)6)26(24,25)23-10-8-9-20(23)16(7)22/h11-16,20H,8-10H2,1-7H3/t16-,20?/m1/s1.
What are the key properties of 2-[(1R)-1-bromoethyl]-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrrolidine?
2-[(1R)-1-bromoethyl]-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrrolidine has a molecular weight of 444.48 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-bromoethyl]-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpyrrolidine is sourced from PubChem (CID 135059247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).