(2S,5S)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-(phenylmethoxymethyl)-2,5-dihydropyrrole

C25H25NO3S — CID 101056778

IUPAC(2S,5S)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-(phenylmethoxymethyl)-2,5-dihydropyrrole
SMILESCc1ccc(S(=O)(=O)N2[C@H](COCc3ccccc3)C=C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C25H25NO3S/c1-20-12-15-24(16-13-20)30(27,28)26-23(19-29-18-21-8-4-2-5-9-21)14-17-25(26)22-10-6-3-7-11-22/h2-17,23,25H,18-19H2,1H3/t23-,25-/m0/s1
InChIKeyPJEFHXZXGMSWNO-ZCYQVOJMSA-N
MW419.55 g/mol
LogP4.88
Rot. Bonds7

About (2S,5S)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-(phenylmethoxymethyl)-2,5-dihydropyrrole

(2S,5S)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-(phenylmethoxymethyl)-2,5-dihydropyrrole (PubChem CID 101056778) has the molecular formula C25H25NO3S and a molecular weight of 419.55 g/mol. Its IUPAC name is (2S,5S)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-(phenylmethoxymethyl)-2,5-dihydropyrrole.

Molecular Properties

Compound Name(2S,5S)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-(phenylmethoxymethyl)-2,5-dihydropyrrole
PubChem CID101056778
Molecular FormulaC25H25NO3S
Molecular Weight419.55 g/mol
Exact Mass419.16
IUPAC Name(2S,5S)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-(phenylmethoxymethyl)-2,5-dihydropyrrole
SMILESCc1ccc(S(=O)(=O)N2[C@H](COCc3ccccc3)C=C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C25H25NO3S/c1-20-12-15-24(16-13-20)30(27,28)26-23(19-29-18-21-8-4-2-5-9-21)14-17-25(26)22-10-6-3-7-11-22/h2-17,23,25H,18-19H2,1H3/t23-,25-/m0/s1
InChIKeyPJEFHXZXGMSWNO-ZCYQVOJMSA-N
XLogP4.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-(phenylmethoxymethyl)-2,5-dihydropyrrole?
The IUPAC name of (2S,5S)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-(phenylmethoxymethyl)-2,5-dihydropyrrole (CID 101056778) is (2S,5S)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-(phenylmethoxymethyl)-2,5-dihydropyrrole.
What is the SMILES notation for (2S,5S)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-(phenylmethoxymethyl)-2,5-dihydropyrrole?
The canonical SMILES for (2S,5S)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-(phenylmethoxymethyl)-2,5-dihydropyrrole is Cc1ccc(S(=O)(=O)N2[C@H](COCc3ccccc3)C=C[C@H]2c2ccccc2)cc1.
What is the InChIKey of (2S,5S)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-(phenylmethoxymethyl)-2,5-dihydropyrrole?
The InChIKey is PJEFHXZXGMSWNO-ZCYQVOJMSA-N. The full InChI is InChI=1S/C25H25NO3S/c1-20-12-15-24(16-13-20)30(27,28)26-23(19-29-18-21-8-4-2-5-9-21)14-17-25(26)22-10-6-3-7-11-22/h2-17,23,25H,18-19H2,1H3/t23-,25-/m0/s1.
What are the key properties of (2S,5S)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-(phenylmethoxymethyl)-2,5-dihydropyrrole?
(2S,5S)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-(phenylmethoxymethyl)-2,5-dihydropyrrole has a molecular weight of 419.55 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-(phenylmethoxymethyl)-2,5-dihydropyrrole is sourced from PubChem (CID 101056778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).