(2R)-2-methyl-5-(4-methylsulfonylphenyl)-2-phenyl-3-(2-propoxyethyl)pyrrole

C23H27NO3S — CID 173469033

IUPAC(2R)-2-methyl-5-(4-methylsulfonylphenyl)-2-phenyl-3-(2-propoxyethyl)pyrrole
SMILESCCCOCCC1=CC(c2ccc(S(C)(=O)=O)cc2)=N[C@@]1(C)c1ccccc1
InChIInChI=1S/C23H27NO3S/c1-4-15-27-16-14-20-17-22(18-10-12-21(13-11-18)28(3,25)26)24-23(20,2)19-8-6-5-7-9-19/h5-13,17H,4,14-16H2,1-3H3/t23-/m0/s1
InChIKeyINMGXZIQAMLOGH-QHCPKHFHSA-N
MW397.54 g/mol
LogP4.55
Rot. Bonds8

About (2R)-2-methyl-5-(4-methylsulfonylphenyl)-2-phenyl-3-(2-propoxyethyl)pyrrole

(2R)-2-methyl-5-(4-methylsulfonylphenyl)-2-phenyl-3-(2-propoxyethyl)pyrrole (PubChem CID 173469033) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is (2R)-2-methyl-5-(4-methylsulfonylphenyl)-2-phenyl-3-(2-propoxyethyl)pyrrole.

Molecular Properties

Compound Name(2R)-2-methyl-5-(4-methylsulfonylphenyl)-2-phenyl-3-(2-propoxyethyl)pyrrole
PubChem CID173469033
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Name(2R)-2-methyl-5-(4-methylsulfonylphenyl)-2-phenyl-3-(2-propoxyethyl)pyrrole
SMILESCCCOCCC1=CC(c2ccc(S(C)(=O)=O)cc2)=N[C@@]1(C)c1ccccc1
InChIInChI=1S/C23H27NO3S/c1-4-15-27-16-14-20-17-22(18-10-12-21(13-11-18)28(3,25)26)24-23(20,2)19-8-6-5-7-9-19/h5-13,17H,4,14-16H2,1-3H3/t23-/m0/s1
InChIKeyINMGXZIQAMLOGH-QHCPKHFHSA-N
XLogP4.55
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-5-(4-methylsulfonylphenyl)-2-phenyl-3-(2-propoxyethyl)pyrrole?
The IUPAC name of (2R)-2-methyl-5-(4-methylsulfonylphenyl)-2-phenyl-3-(2-propoxyethyl)pyrrole (CID 173469033) is (2R)-2-methyl-5-(4-methylsulfonylphenyl)-2-phenyl-3-(2-propoxyethyl)pyrrole.
What is the SMILES notation for (2R)-2-methyl-5-(4-methylsulfonylphenyl)-2-phenyl-3-(2-propoxyethyl)pyrrole?
The canonical SMILES for (2R)-2-methyl-5-(4-methylsulfonylphenyl)-2-phenyl-3-(2-propoxyethyl)pyrrole is CCCOCCC1=CC(c2ccc(S(C)(=O)=O)cc2)=N[C@@]1(C)c1ccccc1.
What is the InChIKey of (2R)-2-methyl-5-(4-methylsulfonylphenyl)-2-phenyl-3-(2-propoxyethyl)pyrrole?
The InChIKey is INMGXZIQAMLOGH-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H27NO3S/c1-4-15-27-16-14-20-17-22(18-10-12-21(13-11-18)28(3,25)26)24-23(20,2)19-8-6-5-7-9-19/h5-13,17H,4,14-16H2,1-3H3/t23-/m0/s1.
What are the key properties of (2R)-2-methyl-5-(4-methylsulfonylphenyl)-2-phenyl-3-(2-propoxyethyl)pyrrole?
(2R)-2-methyl-5-(4-methylsulfonylphenyl)-2-phenyl-3-(2-propoxyethyl)pyrrole has a molecular weight of 397.54 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-5-(4-methylsulfonylphenyl)-2-phenyl-3-(2-propoxyethyl)pyrrole is sourced from PubChem (CID 173469033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).