1'-[3-(4-ethylsulfonylphenyl)propanoyl]-4-methyl-4'-phenyl-7-propan-2-ylspiro[1-benzofuran-2,3'-pyrrolidine]-3-one

C32H35NO5S — CID 160950035

IUPAC1'-[3-(4-ethylsulfonylphenyl)propanoyl]-4-methyl-4'-phenyl-7-propan-2-ylspiro[1-benzofuran-2,3'-pyrrolidine]-3-one
SMILESCCS(=O)(=O)c1ccc(CCC(=O)N2CC(c3ccccc3)C3(C2)Oc2c(C(C)C)ccc(C)c2C3=O)cc1
InChIInChI=1S/C32H35NO5S/c1-5-39(36,37)25-15-12-23(13-16-25)14-18-28(34)33-19-27(24-9-7-6-8-10-24)32(20-33)31(35)29-22(4)11-17-26(21(2)3)30(29)38-32/h6-13,15-17,21,27H,5,14,18-20H2,1-4H3
InChIKeySVQBRFSICKOXKM-UHFFFAOYSA-N
MW545.70 g/mol
LogP5.48
Rot. Bonds7

About 1'-[3-(4-ethylsulfonylphenyl)propanoyl]-4-methyl-4'-phenyl-7-propan-2-ylspiro[1-benzofuran-2,3'-pyrrolidine]-3-one

1'-[3-(4-ethylsulfonylphenyl)propanoyl]-4-methyl-4'-phenyl-7-propan-2-ylspiro[1-benzofuran-2,3'-pyrrolidine]-3-one (PubChem CID 160950035) has the molecular formula C32H35NO5S and a molecular weight of 545.70 g/mol. Its IUPAC name is 1'-[3-(4-ethylsulfonylphenyl)propanoyl]-4-methyl-4'-phenyl-7-propan-2-ylspiro[1-benzofuran-2,3'-pyrrolidine]-3-one.

Molecular Properties

Compound Name1'-[3-(4-ethylsulfonylphenyl)propanoyl]-4-methyl-4'-phenyl-7-propan-2-ylspiro[1-benzofuran-2,3'-pyrrolidine]-3-one
PubChem CID160950035
Molecular FormulaC32H35NO5S
Molecular Weight545.70 g/mol
Exact Mass545.22
IUPAC Name1'-[3-(4-ethylsulfonylphenyl)propanoyl]-4-methyl-4'-phenyl-7-propan-2-ylspiro[1-benzofuran-2,3'-pyrrolidine]-3-one
SMILESCCS(=O)(=O)c1ccc(CCC(=O)N2CC(c3ccccc3)C3(C2)Oc2c(C(C)C)ccc(C)c2C3=O)cc1
InChIInChI=1S/C32H35NO5S/c1-5-39(36,37)25-15-12-23(13-16-25)14-18-28(34)33-19-27(24-9-7-6-8-10-24)32(20-33)31(35)29-22(4)11-17-26(21(2)3)30(29)38-32/h6-13,15-17,21,27H,5,14,18-20H2,1-4H3
InChIKeySVQBRFSICKOXKM-UHFFFAOYSA-N
XLogP5.48
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.70
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-ethylsulfonylphenyl)-1-[3-phenyl-4-(2-phenylpyrazol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 157411200
1-[3-(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)-4-phenylpyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one
CID 157177926
1-[3-(4-ethylsulfonylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120529820
1-[3-[3-cyclopropyl-1-(cyclopropylmethyl)pyrazol-5-yl]-4-phenylpyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one
CID 162247767
N-[(4-ethylsulfonylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide
CID 135136426
1-[(3aR,7aS)-3a-(hydroxymethyl)-5-propan-2-yl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-phenylpropan-1-one;hydrochloride
CID 171326134
3-(4-methylphenyl)-1-(4-methyl-3-phenylpiperazin-1-yl)propan-1-one
CID 110416826
ethyl 1-[3-[4-(2-phenylethylsulfamoyl)phenyl]propanoyl]piperidine-4-carboxylate
CID 126256730
9-[2-(4-methylphenyl)acetyl]-4-phenyl-2-propan-2-yl-6-oxa-2,9-diazaspiro[4.5]decan-1-one
CID 131680924
(2S,4'S)-1'-benzyl-4-methyl-4'-phenyl-7-propan-2-ylspiro[3H-1-benzofuran-2,3'-pyrrolidine]-3-ol
CID 135136667
1-[3-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)-4-phenylpyrrolidin-1-yl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-1-one
CID 147525855
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120749289

Frequently Asked Questions

What is the IUPAC name of 1'-[3-(4-ethylsulfonylphenyl)propanoyl]-4-methyl-4'-phenyl-7-propan-2-ylspiro[1-benzofuran-2,3'-pyrrolidine]-3-one?
The IUPAC name of 1'-[3-(4-ethylsulfonylphenyl)propanoyl]-4-methyl-4'-phenyl-7-propan-2-ylspiro[1-benzofuran-2,3'-pyrrolidine]-3-one (CID 160950035) is 1'-[3-(4-ethylsulfonylphenyl)propanoyl]-4-methyl-4'-phenyl-7-propan-2-ylspiro[1-benzofuran-2,3'-pyrrolidine]-3-one.
What is the SMILES notation for 1'-[3-(4-ethylsulfonylphenyl)propanoyl]-4-methyl-4'-phenyl-7-propan-2-ylspiro[1-benzofuran-2,3'-pyrrolidine]-3-one?
The canonical SMILES for 1'-[3-(4-ethylsulfonylphenyl)propanoyl]-4-methyl-4'-phenyl-7-propan-2-ylspiro[1-benzofuran-2,3'-pyrrolidine]-3-one is CCS(=O)(=O)c1ccc(CCC(=O)N2CC(c3ccccc3)C3(C2)Oc2c(C(C)C)ccc(C)c2C3=O)cc1.
What is the InChIKey of 1'-[3-(4-ethylsulfonylphenyl)propanoyl]-4-methyl-4'-phenyl-7-propan-2-ylspiro[1-benzofuran-2,3'-pyrrolidine]-3-one?
The InChIKey is SVQBRFSICKOXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO5S/c1-5-39(36,37)25-15-12-23(13-16-25)14-18-28(34)33-19-27(24-9-7-6-8-10-24)32(20-33)31(35)29-22(4)11-17-26(21(2)3)30(29)38-32/h6-13,15-17,21,27H,5,14,18-20H2,1-4H3.
What are the key properties of 1'-[3-(4-ethylsulfonylphenyl)propanoyl]-4-methyl-4'-phenyl-7-propan-2-ylspiro[1-benzofuran-2,3'-pyrrolidine]-3-one?
1'-[3-(4-ethylsulfonylphenyl)propanoyl]-4-methyl-4'-phenyl-7-propan-2-ylspiro[1-benzofuran-2,3'-pyrrolidine]-3-one has a molecular weight of 545.70 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(4-ethylsulfonylphenyl)propanoyl]-4-methyl-4'-phenyl-7-propan-2-ylspiro[1-benzofuran-2,3'-pyrrolidine]-3-one is sourced from PubChem (CID 160950035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).