methyl (2R,4S)-3-(benzenesulfonyl)-4-bromo-1-(3-methoxysulfanylphenyl)-2-methylpyrrolidine-2-carboxylate

C20H22BrNO5S2 — CID 67603659

IUPACmethyl (2R,4S)-3-(benzenesulfonyl)-4-bromo-1-(3-methoxysulfanylphenyl)-2-methylpyrrolidine-2-carboxylate
SMILESCOSc1cccc(N2C[C@H](Br)C(S(=O)(=O)c3ccccc3)[C@@]2(C)C(=O)OC)c1
InChIInChI=1S/C20H22BrNO5S2/c1-20(19(23)26-2)18(29(24,25)16-10-5-4-6-11-16)17(21)13-22(20)14-8-7-9-15(12-14)28-27-3/h4-12,17-18H,13H2,1-3H3/t17-,18?,20-/m0/s1
InChIKeyZDRFPIKAKQNMMW-DXCJPMOASA-N
MW500.44 g/mol
LogP3.70
Rot. Bonds6

About methyl (2R,4S)-3-(benzenesulfonyl)-4-bromo-1-(3-methoxysulfanylphenyl)-2-methylpyrrolidine-2-carboxylate

methyl (2R,4S)-3-(benzenesulfonyl)-4-bromo-1-(3-methoxysulfanylphenyl)-2-methylpyrrolidine-2-carboxylate (PubChem CID 67603659) has the molecular formula C20H22BrNO5S2 and a molecular weight of 500.44 g/mol. Its IUPAC name is methyl (2R,4S)-3-(benzenesulfonyl)-4-bromo-1-(3-methoxysulfanylphenyl)-2-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-3-(benzenesulfonyl)-4-bromo-1-(3-methoxysulfanylphenyl)-2-methylpyrrolidine-2-carboxylate
PubChem CID67603659
Molecular FormulaC20H22BrNO5S2
Molecular Weight500.44 g/mol
Exact Mass499.01
IUPAC Namemethyl (2R,4S)-3-(benzenesulfonyl)-4-bromo-1-(3-methoxysulfanylphenyl)-2-methylpyrrolidine-2-carboxylate
SMILESCOSc1cccc(N2C[C@H](Br)C(S(=O)(=O)c3ccccc3)[C@@]2(C)C(=O)OC)c1
InChIInChI=1S/C20H22BrNO5S2/c1-20(19(23)26-2)18(29(24,25)16-10-5-4-6-11-16)17(21)13-22(20)14-8-7-9-15(12-14)28-27-3/h4-12,17-18H,13H2,1-3H3/t17-,18?,20-/m0/s1
InChIKeyZDRFPIKAKQNMMW-DXCJPMOASA-N
XLogP3.70
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.44
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-3-(benzenesulfonyl)-4-bromo-1-(3-methoxysulfanylphenyl)-2-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4S)-3-(benzenesulfonyl)-4-bromo-1-(3-methoxysulfanylphenyl)-2-methylpyrrolidine-2-carboxylate (CID 67603659) is methyl (2R,4S)-3-(benzenesulfonyl)-4-bromo-1-(3-methoxysulfanylphenyl)-2-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4S)-3-(benzenesulfonyl)-4-bromo-1-(3-methoxysulfanylphenyl)-2-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4S)-3-(benzenesulfonyl)-4-bromo-1-(3-methoxysulfanylphenyl)-2-methylpyrrolidine-2-carboxylate is COSc1cccc(N2C[C@H](Br)C(S(=O)(=O)c3ccccc3)[C@@]2(C)C(=O)OC)c1.
What is the InChIKey of methyl (2R,4S)-3-(benzenesulfonyl)-4-bromo-1-(3-methoxysulfanylphenyl)-2-methylpyrrolidine-2-carboxylate?
The InChIKey is ZDRFPIKAKQNMMW-DXCJPMOASA-N. The full InChI is InChI=1S/C20H22BrNO5S2/c1-20(19(23)26-2)18(29(24,25)16-10-5-4-6-11-16)17(21)13-22(20)14-8-7-9-15(12-14)28-27-3/h4-12,17-18H,13H2,1-3H3/t17-,18?,20-/m0/s1.
What are the key properties of methyl (2R,4S)-3-(benzenesulfonyl)-4-bromo-1-(3-methoxysulfanylphenyl)-2-methylpyrrolidine-2-carboxylate?
methyl (2R,4S)-3-(benzenesulfonyl)-4-bromo-1-(3-methoxysulfanylphenyl)-2-methylpyrrolidine-2-carboxylate has a molecular weight of 500.44 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-3-(benzenesulfonyl)-4-bromo-1-(3-methoxysulfanylphenyl)-2-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 67603659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).