2-[(4-methoxyphenyl)-phenylmethyl]-1-(4-methylphenyl)sulfonylpyrrole

C25H23NO3S — CID 102155159

IUPAC2-[(4-methoxyphenyl)-phenylmethyl]-1-(4-methylphenyl)sulfonylpyrrole
SMILESCOc1ccc(C(c2ccccc2)c2cccn2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H23NO3S/c1-19-10-16-23(17-11-19)30(27,28)26-18-6-9-24(26)25(20-7-4-3-5-8-20)21-12-14-22(29-2)15-13-21/h3-18,25H,1-2H3
InChIKeyNYBYIXOVNZMQME-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.22
Rot. Bonds6

About 2-[(4-methoxyphenyl)-phenylmethyl]-1-(4-methylphenyl)sulfonylpyrrole

2-[(4-methoxyphenyl)-phenylmethyl]-1-(4-methylphenyl)sulfonylpyrrole (PubChem CID 102155159) has the molecular formula C25H23NO3S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)-phenylmethyl]-1-(4-methylphenyl)sulfonylpyrrole.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)-phenylmethyl]-1-(4-methylphenyl)sulfonylpyrrole
PubChem CID102155159
Molecular FormulaC25H23NO3S
Molecular Weight417.53 g/mol
Exact Mass417.14
IUPAC Name2-[(4-methoxyphenyl)-phenylmethyl]-1-(4-methylphenyl)sulfonylpyrrole
SMILESCOc1ccc(C(c2ccccc2)c2cccn2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H23NO3S/c1-19-10-16-23(17-11-19)30(27,28)26-18-6-9-24(26)25(20-7-4-3-5-8-20)21-12-14-22(29-2)15-13-21/h3-18,25H,1-2H3
InChIKeyNYBYIXOVNZMQME-UHFFFAOYSA-N
XLogP5.22
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)-phenylmethyl]-1-(4-methylphenyl)sulfonylpyrrole?
The IUPAC name of 2-[(4-methoxyphenyl)-phenylmethyl]-1-(4-methylphenyl)sulfonylpyrrole (CID 102155159) is 2-[(4-methoxyphenyl)-phenylmethyl]-1-(4-methylphenyl)sulfonylpyrrole.
What is the SMILES notation for 2-[(4-methoxyphenyl)-phenylmethyl]-1-(4-methylphenyl)sulfonylpyrrole?
The canonical SMILES for 2-[(4-methoxyphenyl)-phenylmethyl]-1-(4-methylphenyl)sulfonylpyrrole is COc1ccc(C(c2ccccc2)c2cccn2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)-phenylmethyl]-1-(4-methylphenyl)sulfonylpyrrole?
The InChIKey is NYBYIXOVNZMQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3S/c1-19-10-16-23(17-11-19)30(27,28)26-18-6-9-24(26)25(20-7-4-3-5-8-20)21-12-14-22(29-2)15-13-21/h3-18,25H,1-2H3.
What are the key properties of 2-[(4-methoxyphenyl)-phenylmethyl]-1-(4-methylphenyl)sulfonylpyrrole?
2-[(4-methoxyphenyl)-phenylmethyl]-1-(4-methylphenyl)sulfonylpyrrole has a molecular weight of 417.53 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)-phenylmethyl]-1-(4-methylphenyl)sulfonylpyrrole is sourced from PubChem (CID 102155159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).