(2S)-4,5-bis(4-chlorophenyl)-2-heptyl-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole

C30H33Cl2NO2S — CID 154714751

IUPAC(2S)-4,5-bis(4-chlorophenyl)-2-heptyl-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole
SMILESCCCCCCC[C@H]1CC(c2ccc(Cl)cc2)=C(c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H33Cl2NO2S/c1-3-4-5-6-7-8-27-21-29(23-11-15-25(31)16-12-23)30(24-13-17-26(32)18-14-24)33(27)36(34,35)28-19-9-22(2)10-20-28/h9-20,27H,3-8,21H2,1-2H3/t27-/m0/s1
InChIKeyQJAQTYUPMVPOKT-MHZLTWQESA-N
MW542.57 g/mol
LogP8.99
Rot. Bonds10

About (2S)-4,5-bis(4-chlorophenyl)-2-heptyl-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole

(2S)-4,5-bis(4-chlorophenyl)-2-heptyl-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole (PubChem CID 154714751) has the molecular formula C30H33Cl2NO2S and a molecular weight of 542.57 g/mol. Its IUPAC name is (2S)-4,5-bis(4-chlorophenyl)-2-heptyl-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole.

Molecular Properties

Compound Name(2S)-4,5-bis(4-chlorophenyl)-2-heptyl-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole
PubChem CID154714751
Molecular FormulaC30H33Cl2NO2S
Molecular Weight542.57 g/mol
Exact Mass541.16
IUPAC Name(2S)-4,5-bis(4-chlorophenyl)-2-heptyl-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole
SMILESCCCCCCC[C@H]1CC(c2ccc(Cl)cc2)=C(c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H33Cl2NO2S/c1-3-4-5-6-7-8-27-21-29(23-11-15-25(31)16-12-23)30(24-13-17-26(32)18-14-24)33(27)36(34,35)28-19-9-22(2)10-20-28/h9-20,27H,3-8,21H2,1-2H3/t27-/m0/s1
InChIKeyQJAQTYUPMVPOKT-MHZLTWQESA-N
XLogP8.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.57
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-4,5-bis(4-chlorophenyl)-2-heptyl-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole?
The IUPAC name of (2S)-4,5-bis(4-chlorophenyl)-2-heptyl-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole (CID 154714751) is (2S)-4,5-bis(4-chlorophenyl)-2-heptyl-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole.
What is the SMILES notation for (2S)-4,5-bis(4-chlorophenyl)-2-heptyl-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole?
The canonical SMILES for (2S)-4,5-bis(4-chlorophenyl)-2-heptyl-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole is CCCCCCC[C@H]1CC(c2ccc(Cl)cc2)=C(c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-4,5-bis(4-chlorophenyl)-2-heptyl-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole?
The InChIKey is QJAQTYUPMVPOKT-MHZLTWQESA-N. The full InChI is InChI=1S/C30H33Cl2NO2S/c1-3-4-5-6-7-8-27-21-29(23-11-15-25(31)16-12-23)30(24-13-17-26(32)18-14-24)33(27)36(34,35)28-19-9-22(2)10-20-28/h9-20,27H,3-8,21H2,1-2H3/t27-/m0/s1.
What are the key properties of (2S)-4,5-bis(4-chlorophenyl)-2-heptyl-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole?
(2S)-4,5-bis(4-chlorophenyl)-2-heptyl-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole has a molecular weight of 542.57 g/mol, XLogP of 8.99, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,5-bis(4-chlorophenyl)-2-heptyl-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole is sourced from PubChem (CID 154714751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).