2-(4-methylsulfinylphenyl)-1-(4-methylsulfonylphenyl)pyrrole

C18H17NO3S2 — CID 21221534

IUPAC2-(4-methylsulfinylphenyl)-1-(4-methylsulfonylphenyl)pyrrole
SMILESCS(=O)c1ccc(-c2cccn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C18H17NO3S2/c1-23(20)16-9-5-14(6-10-16)18-4-3-13-19(18)15-7-11-17(12-8-15)24(2,21)22/h3-13H,1-2H3
InChIKeyRQADLKGVBVGSCV-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.29
Rot. Bonds4

About 2-(4-methylsulfinylphenyl)-1-(4-methylsulfonylphenyl)pyrrole

2-(4-methylsulfinylphenyl)-1-(4-methylsulfonylphenyl)pyrrole (PubChem CID 21221534) has the molecular formula C18H17NO3S2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-(4-methylsulfinylphenyl)-1-(4-methylsulfonylphenyl)pyrrole.

Molecular Properties

Compound Name2-(4-methylsulfinylphenyl)-1-(4-methylsulfonylphenyl)pyrrole
PubChem CID21221534
Molecular FormulaC18H17NO3S2
Molecular Weight359.47 g/mol
Exact Mass359.06
IUPAC Name2-(4-methylsulfinylphenyl)-1-(4-methylsulfonylphenyl)pyrrole
SMILESCS(=O)c1ccc(-c2cccn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C18H17NO3S2/c1-23(20)16-9-5-14(6-10-16)18-4-3-13-19(18)15-7-11-17(12-8-15)24(2,21)22/h3-13H,1-2H3
InChIKeyRQADLKGVBVGSCV-UHFFFAOYSA-N
XLogP3.29
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfinylphenyl)-1-(4-methylsulfonylphenyl)pyrrole?
The IUPAC name of 2-(4-methylsulfinylphenyl)-1-(4-methylsulfonylphenyl)pyrrole (CID 21221534) is 2-(4-methylsulfinylphenyl)-1-(4-methylsulfonylphenyl)pyrrole.
What is the SMILES notation for 2-(4-methylsulfinylphenyl)-1-(4-methylsulfonylphenyl)pyrrole?
The canonical SMILES for 2-(4-methylsulfinylphenyl)-1-(4-methylsulfonylphenyl)pyrrole is CS(=O)c1ccc(-c2cccn2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 2-(4-methylsulfinylphenyl)-1-(4-methylsulfonylphenyl)pyrrole?
The InChIKey is RQADLKGVBVGSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S2/c1-23(20)16-9-5-14(6-10-16)18-4-3-13-19(18)15-7-11-17(12-8-15)24(2,21)22/h3-13H,1-2H3.
What are the key properties of 2-(4-methylsulfinylphenyl)-1-(4-methylsulfonylphenyl)pyrrole?
2-(4-methylsulfinylphenyl)-1-(4-methylsulfonylphenyl)pyrrole has a molecular weight of 359.47 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfinylphenyl)-1-(4-methylsulfonylphenyl)pyrrole is sourced from PubChem (CID 21221534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).