2-[1-(4-methylphenyl)sulfonyl-4-phenyl-2,5-dihydropyrrol-2-yl]-1-phenylethanone

C25H23NO3S — CID 102289778

IUPAC2-[1-(4-methylphenyl)sulfonyl-4-phenyl-2,5-dihydropyrrol-2-yl]-1-phenylethanone
SMILESCc1ccc(S(=O)(=O)N2CC(c3ccccc3)=CC2CC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H23NO3S/c1-19-12-14-24(15-13-19)30(28,29)26-18-22(20-8-4-2-5-9-20)16-23(26)17-25(27)21-10-6-3-7-11-21/h2-16,23H,17-18H2,1H3
InChIKeyMUADNRFHFPYSCW-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.72
Rot. Bonds6

About 2-[1-(4-methylphenyl)sulfonyl-4-phenyl-2,5-dihydropyrrol-2-yl]-1-phenylethanone

2-[1-(4-methylphenyl)sulfonyl-4-phenyl-2,5-dihydropyrrol-2-yl]-1-phenylethanone (PubChem CID 102289778) has the molecular formula C25H23NO3S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)sulfonyl-4-phenyl-2,5-dihydropyrrol-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)sulfonyl-4-phenyl-2,5-dihydropyrrol-2-yl]-1-phenylethanone
PubChem CID102289778
Molecular FormulaC25H23NO3S
Molecular Weight417.53 g/mol
Exact Mass417.14
IUPAC Name2-[1-(4-methylphenyl)sulfonyl-4-phenyl-2,5-dihydropyrrol-2-yl]-1-phenylethanone
SMILESCc1ccc(S(=O)(=O)N2CC(c3ccccc3)=CC2CC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H23NO3S/c1-19-12-14-24(15-13-19)30(28,29)26-18-22(20-8-4-2-5-9-20)16-23(26)17-25(27)21-10-6-3-7-11-21/h2-16,23H,17-18H2,1H3
InChIKeyMUADNRFHFPYSCW-UHFFFAOYSA-N
XLogP4.72
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)sulfonyl-4-phenyl-2,5-dihydropyrrol-2-yl]-1-phenylethanone?
The IUPAC name of 2-[1-(4-methylphenyl)sulfonyl-4-phenyl-2,5-dihydropyrrol-2-yl]-1-phenylethanone (CID 102289778) is 2-[1-(4-methylphenyl)sulfonyl-4-phenyl-2,5-dihydropyrrol-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[1-(4-methylphenyl)sulfonyl-4-phenyl-2,5-dihydropyrrol-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[1-(4-methylphenyl)sulfonyl-4-phenyl-2,5-dihydropyrrol-2-yl]-1-phenylethanone is Cc1ccc(S(=O)(=O)N2CC(c3ccccc3)=CC2CC(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)sulfonyl-4-phenyl-2,5-dihydropyrrol-2-yl]-1-phenylethanone?
The InChIKey is MUADNRFHFPYSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3S/c1-19-12-14-24(15-13-19)30(28,29)26-18-22(20-8-4-2-5-9-20)16-23(26)17-25(27)21-10-6-3-7-11-21/h2-16,23H,17-18H2,1H3.
What are the key properties of 2-[1-(4-methylphenyl)sulfonyl-4-phenyl-2,5-dihydropyrrol-2-yl]-1-phenylethanone?
2-[1-(4-methylphenyl)sulfonyl-4-phenyl-2,5-dihydropyrrol-2-yl]-1-phenylethanone has a molecular weight of 417.53 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)sulfonyl-4-phenyl-2,5-dihydropyrrol-2-yl]-1-phenylethanone is sourced from PubChem (CID 102289778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).