(2R)-4-bromo-3-iodo-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole

C18H17BrINO3S — CID 139091569

IUPAC(2R)-4-bromo-3-iodo-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
SMILESCOc1ccc([C@@H]2C(I)=C(Br)CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H17BrINO3S/c1-12-3-9-15(10-4-12)25(22,23)21-11-16(19)17(20)18(21)13-5-7-14(24-2)8-6-13/h3-10,18H,11H2,1-2H3/t18-/m1/s1
InChIKeyWJJQPBRATZUFFD-GOSISDBHSA-N
MW534.21 g/mol
LogP4.79
Rot. Bonds4

About (2R)-4-bromo-3-iodo-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole

(2R)-4-bromo-3-iodo-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole (PubChem CID 139091569) has the molecular formula C18H17BrINO3S and a molecular weight of 534.21 g/mol. Its IUPAC name is (2R)-4-bromo-3-iodo-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole.

Molecular Properties

Compound Name(2R)-4-bromo-3-iodo-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
PubChem CID139091569
Molecular FormulaC18H17BrINO3S
Molecular Weight534.21 g/mol
Exact Mass532.92
IUPAC Name(2R)-4-bromo-3-iodo-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
SMILESCOc1ccc([C@@H]2C(I)=C(Br)CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H17BrINO3S/c1-12-3-9-15(10-4-12)25(22,23)21-11-16(19)17(20)18(21)13-5-7-14(24-2)8-6-13/h3-10,18H,11H2,1-2H3/t18-/m1/s1
InChIKeyWJJQPBRATZUFFD-GOSISDBHSA-N
XLogP4.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.21
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-bromo-3-iodo-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole?
The IUPAC name of (2R)-4-bromo-3-iodo-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole (CID 139091569) is (2R)-4-bromo-3-iodo-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole.
What is the SMILES notation for (2R)-4-bromo-3-iodo-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole?
The canonical SMILES for (2R)-4-bromo-3-iodo-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole is COc1ccc([C@@H]2C(I)=C(Br)CN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2R)-4-bromo-3-iodo-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole?
The InChIKey is WJJQPBRATZUFFD-GOSISDBHSA-N. The full InChI is InChI=1S/C18H17BrINO3S/c1-12-3-9-15(10-4-12)25(22,23)21-11-16(19)17(20)18(21)13-5-7-14(24-2)8-6-13/h3-10,18H,11H2,1-2H3/t18-/m1/s1.
What are the key properties of (2R)-4-bromo-3-iodo-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole?
(2R)-4-bromo-3-iodo-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole has a molecular weight of 534.21 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-bromo-3-iodo-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole is sourced from PubChem (CID 139091569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).