2-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-1-tert-butylsulfonylazetidine

C22H24BrClFNO3S — CID 156855469

IUPAC2-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-1-tert-butylsulfonylazetidine
SMILESC[C@H]1c2c(cc(F)c(Cl)c2Br)O[C@@]1(c1ccccc1)C1CCN1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C22H24BrClFNO3S/c1-13-18-16(12-15(25)20(24)19(18)23)29-22(13,14-8-6-5-7-9-14)17-10-11-26(17)30(27,28)21(2,3)4/h5-9,12-13,17H,10-11H2,1-4H3/t13-,17?,22-/m0/s1
InChIKeyGGKGVNOHJBEAJA-SSJNCOEUSA-N
MW516.86 g/mol
LogP5.84
Rot. Bonds3

About 2-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-1-tert-butylsulfonylazetidine

2-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-1-tert-butylsulfonylazetidine (PubChem CID 156855469) has the molecular formula C22H24BrClFNO3S and a molecular weight of 516.86 g/mol. Its IUPAC name is 2-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-1-tert-butylsulfonylazetidine.

Molecular Properties

Compound Name2-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-1-tert-butylsulfonylazetidine
PubChem CID156855469
Molecular FormulaC22H24BrClFNO3S
Molecular Weight516.86 g/mol
Exact Mass515.03
IUPAC Name2-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-1-tert-butylsulfonylazetidine
SMILESC[C@H]1c2c(cc(F)c(Cl)c2Br)O[C@@]1(c1ccccc1)C1CCN1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C22H24BrClFNO3S/c1-13-18-16(12-15(25)20(24)19(18)23)29-22(13,14-8-6-5-7-9-14)17-10-11-26(17)30(27,28)21(2,3)4/h5-9,12-13,17H,10-11H2,1-4H3/t13-,17?,22-/m0/s1
InChIKeyGGKGVNOHJBEAJA-SSJNCOEUSA-N
XLogP5.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.86
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-1-tert-butylsulfonylazetidine?
The IUPAC name of 2-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-1-tert-butylsulfonylazetidine (CID 156855469) is 2-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-1-tert-butylsulfonylazetidine.
What is the SMILES notation for 2-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-1-tert-butylsulfonylazetidine?
The canonical SMILES for 2-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-1-tert-butylsulfonylazetidine is C[C@H]1c2c(cc(F)c(Cl)c2Br)O[C@@]1(c1ccccc1)C1CCN1S(=O)(=O)C(C)(C)C.
What is the InChIKey of 2-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-1-tert-butylsulfonylazetidine?
The InChIKey is GGKGVNOHJBEAJA-SSJNCOEUSA-N. The full InChI is InChI=1S/C22H24BrClFNO3S/c1-13-18-16(12-15(25)20(24)19(18)23)29-22(13,14-8-6-5-7-9-14)17-10-11-26(17)30(27,28)21(2,3)4/h5-9,12-13,17H,10-11H2,1-4H3/t13-,17?,22-/m0/s1.
What are the key properties of 2-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-1-tert-butylsulfonylazetidine?
2-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-1-tert-butylsulfonylazetidine has a molecular weight of 516.86 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-1-tert-butylsulfonylazetidine is sourced from PubChem (CID 156855469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).