3-(4-methylphenyl)sulfinyl-1-(4-methylphenyl)sulfonylpyrrole

C18H17NO3S2 — CID 154708890

IUPAC3-(4-methylphenyl)sulfinyl-1-(4-methylphenyl)sulfonylpyrrole
SMILESCc1ccc(S(=O)c2ccn(S(=O)(=O)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C18H17NO3S2/c1-14-3-7-16(8-4-14)23(20)17-11-12-19(13-17)24(21,22)18-9-5-15(2)6-10-18/h3-13H,1-2H3
InChIKeyZTTMDOYAUXGTPW-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.51
Rot. Bonds4

About 3-(4-methylphenyl)sulfinyl-1-(4-methylphenyl)sulfonylpyrrole

3-(4-methylphenyl)sulfinyl-1-(4-methylphenyl)sulfonylpyrrole (PubChem CID 154708890) has the molecular formula C18H17NO3S2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfinyl-1-(4-methylphenyl)sulfonylpyrrole.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfinyl-1-(4-methylphenyl)sulfonylpyrrole
PubChem CID154708890
Molecular FormulaC18H17NO3S2
Molecular Weight359.47 g/mol
Exact Mass359.06
IUPAC Name3-(4-methylphenyl)sulfinyl-1-(4-methylphenyl)sulfonylpyrrole
SMILESCc1ccc(S(=O)c2ccn(S(=O)(=O)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C18H17NO3S2/c1-14-3-7-16(8-4-14)23(20)17-11-12-19(13-17)24(21,22)18-9-5-15(2)6-10-18/h3-13H,1-2H3
InChIKeyZTTMDOYAUXGTPW-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfinyl-1-(4-methylphenyl)sulfonylpyrrole?
The IUPAC name of 3-(4-methylphenyl)sulfinyl-1-(4-methylphenyl)sulfonylpyrrole (CID 154708890) is 3-(4-methylphenyl)sulfinyl-1-(4-methylphenyl)sulfonylpyrrole.
What is the SMILES notation for 3-(4-methylphenyl)sulfinyl-1-(4-methylphenyl)sulfonylpyrrole?
The canonical SMILES for 3-(4-methylphenyl)sulfinyl-1-(4-methylphenyl)sulfonylpyrrole is Cc1ccc(S(=O)c2ccn(S(=O)(=O)c3ccc(C)cc3)c2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfinyl-1-(4-methylphenyl)sulfonylpyrrole?
The InChIKey is ZTTMDOYAUXGTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S2/c1-14-3-7-16(8-4-14)23(20)17-11-12-19(13-17)24(21,22)18-9-5-15(2)6-10-18/h3-13H,1-2H3.
What are the key properties of 3-(4-methylphenyl)sulfinyl-1-(4-methylphenyl)sulfonylpyrrole?
3-(4-methylphenyl)sulfinyl-1-(4-methylphenyl)sulfonylpyrrole has a molecular weight of 359.47 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfinyl-1-(4-methylphenyl)sulfonylpyrrole is sourced from PubChem (CID 154708890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).