3-methyl-1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)-phenylmethyl]pyrrole

C26H25NO4S2 — CID 46176775

IUPAC3-methyl-1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)-phenylmethyl]pyrrole
SMILESCc1ccc(S(=O)(=O)n2cc(C)c(C(c3ccccc3)c3ccc(S(C)(=O)=O)cc3)c2)cc1
InChIInChI=1S/C26H25NO4S2/c1-19-9-13-24(14-10-19)33(30,31)27-17-20(2)25(18-27)26(21-7-5-4-6-8-21)22-11-15-23(16-12-22)32(3,28)29/h4-18,26H,1-3H3
InChIKeyOJKWUPQOFFRNMD-UHFFFAOYSA-N
MW479.62 g/mol
LogP4.93
Rot. Bonds6

About 3-methyl-1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)-phenylmethyl]pyrrole

3-methyl-1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)-phenylmethyl]pyrrole (PubChem CID 46176775) has the molecular formula C26H25NO4S2 and a molecular weight of 479.62 g/mol. Its IUPAC name is 3-methyl-1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)-phenylmethyl]pyrrole.

Molecular Properties

Compound Name3-methyl-1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)-phenylmethyl]pyrrole
PubChem CID46176775
Molecular FormulaC26H25NO4S2
Molecular Weight479.62 g/mol
Exact Mass479.12
IUPAC Name3-methyl-1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)-phenylmethyl]pyrrole
SMILESCc1ccc(S(=O)(=O)n2cc(C)c(C(c3ccccc3)c3ccc(S(C)(=O)=O)cc3)c2)cc1
InChIInChI=1S/C26H25NO4S2/c1-19-9-13-24(14-10-19)33(30,31)27-17-20(2)25(18-27)26(21-7-5-4-6-8-21)22-11-15-23(16-12-22)32(3,28)29/h4-18,26H,1-3H3
InChIKeyOJKWUPQOFFRNMD-UHFFFAOYSA-N
XLogP4.93
TPSA73.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-methyl-1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)-phenylmethyl]pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)-phenylmethyl]pyrrole?
The IUPAC name of 3-methyl-1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)-phenylmethyl]pyrrole (CID 46176775) is 3-methyl-1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)-phenylmethyl]pyrrole.
What is the SMILES notation for 3-methyl-1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)-phenylmethyl]pyrrole?
The canonical SMILES for 3-methyl-1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)-phenylmethyl]pyrrole is Cc1ccc(S(=O)(=O)n2cc(C)c(C(c3ccccc3)c3ccc(S(C)(=O)=O)cc3)c2)cc1.
What is the InChIKey of 3-methyl-1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)-phenylmethyl]pyrrole?
The InChIKey is OJKWUPQOFFRNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4S2/c1-19-9-13-24(14-10-19)33(30,31)27-17-20(2)25(18-27)26(21-7-5-4-6-8-21)22-11-15-23(16-12-22)32(3,28)29/h4-18,26H,1-3H3.
What are the key properties of 3-methyl-1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)-phenylmethyl]pyrrole?
3-methyl-1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)-phenylmethyl]pyrrole has a molecular weight of 479.62 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)-phenylmethyl]pyrrole is sourced from PubChem (CID 46176775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).