2-[4-(2,5-dihydropyrrol-1-yl)-2-methylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone

C23H27NO3S — CID 58145036

IUPAC2-[4-(2,5-dihydropyrrol-1-yl)-2-methylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
SMILESCc1cc(N2CC=CC2)ccc1CC(=O)c1ccc(CS(=O)(=O)C(C)C)cc1
InChIInChI=1S/C23H27NO3S/c1-17(2)28(26,27)16-19-6-8-20(9-7-19)23(25)15-21-10-11-22(14-18(21)3)24-12-4-5-13-24/h4-11,14,17H,12-13,15-16H2,1-3H3
InChIKeyLTUGENKHMMSQAM-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.12
Rot. Bonds7

About 2-[4-(2,5-dihydropyrrol-1-yl)-2-methylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone

2-[4-(2,5-dihydropyrrol-1-yl)-2-methylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone (PubChem CID 58145036) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is 2-[4-(2,5-dihydropyrrol-1-yl)-2-methylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[4-(2,5-dihydropyrrol-1-yl)-2-methylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
PubChem CID58145036
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Name2-[4-(2,5-dihydropyrrol-1-yl)-2-methylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
SMILESCc1cc(N2CC=CC2)ccc1CC(=O)c1ccc(CS(=O)(=O)C(C)C)cc1
InChIInChI=1S/C23H27NO3S/c1-17(2)28(26,27)16-19-6-8-20(9-7-19)23(25)15-21-10-11-22(14-18(21)3)24-12-4-5-13-24/h4-11,14,17H,12-13,15-16H2,1-3H3
InChIKeyLTUGENKHMMSQAM-UHFFFAOYSA-N
XLogP4.12
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dihydropyrrol-1-yl)-2-methylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone?
The IUPAC name of 2-[4-(2,5-dihydropyrrol-1-yl)-2-methylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone (CID 58145036) is 2-[4-(2,5-dihydropyrrol-1-yl)-2-methylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone.
What is the SMILES notation for 2-[4-(2,5-dihydropyrrol-1-yl)-2-methylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone?
The canonical SMILES for 2-[4-(2,5-dihydropyrrol-1-yl)-2-methylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone is Cc1cc(N2CC=CC2)ccc1CC(=O)c1ccc(CS(=O)(=O)C(C)C)cc1.
What is the InChIKey of 2-[4-(2,5-dihydropyrrol-1-yl)-2-methylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone?
The InChIKey is LTUGENKHMMSQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S/c1-17(2)28(26,27)16-19-6-8-20(9-7-19)23(25)15-21-10-11-22(14-18(21)3)24-12-4-5-13-24/h4-11,14,17H,12-13,15-16H2,1-3H3.
What are the key properties of 2-[4-(2,5-dihydropyrrol-1-yl)-2-methylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone?
2-[4-(2,5-dihydropyrrol-1-yl)-2-methylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone has a molecular weight of 397.54 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dihydropyrrol-1-yl)-2-methylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone is sourced from PubChem (CID 58145036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).