3-(4-chlorophenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfonylpropan-1-one

C20H17ClO4S — CID 3133583

IUPAC3-(4-chlorophenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfonylpropan-1-one
SMILESCc1ccc(S(=O)(=O)C(CC(=O)c2ccco2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H17ClO4S/c1-14-4-10-17(11-5-14)26(23,24)20(15-6-8-16(21)9-7-15)13-18(22)19-3-2-12-25-19/h2-12,20H,13H2,1H3
InChIKeyCMXKMUMTCJYZMU-UHFFFAOYSA-N
MW388.87 g/mol
LogP5.03
Rot. Bonds6

About 3-(4-chlorophenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfonylpropan-1-one

3-(4-chlorophenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfonylpropan-1-one (PubChem CID 3133583) has the molecular formula C20H17ClO4S and a molecular weight of 388.87 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfonylpropan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfonylpropan-1-one
PubChem CID3133583
Molecular FormulaC20H17ClO4S
Molecular Weight388.87 g/mol
Exact Mass388.05
IUPAC Name3-(4-chlorophenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfonylpropan-1-one
SMILESCc1ccc(S(=O)(=O)C(CC(=O)c2ccco2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H17ClO4S/c1-14-4-10-17(11-5-14)26(23,24)20(15-6-8-16(21)9-7-15)13-18(22)19-3-2-12-25-19/h2-12,20H,13H2,1H3
InChIKeyCMXKMUMTCJYZMU-UHFFFAOYSA-N
XLogP5.03
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.87
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]oxamide
CID 40774894
(3S)-3-(benzenesulfonyl)-1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 1368123
2-(4-chlorophenoxy)-N-[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]acetamide
CID 40774896
[(2S)-2-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)ethyl]azanium
CID 9161700
N-[(2S)-2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]furan-2-carboxamide
CID 7268597
N-[(1R)-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide
CID 98173533
2-(4-chlorophenyl)-1-(furan-2-yl)ethanone
CID 11096153
1-(furan-2-yl)-3-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one
CID 23824722
2-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylacetic acid
CID 71680534
N-[(1S)-2-(furan-2-yl)-1-(4-methylphenyl)sulfonyl-2-oxoethyl]acetamide
CID 34360301
N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)furan-2-carboxamide
CID 19210451
1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-phenylpropan-1-one
CID 2884181

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfonylpropan-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfonylpropan-1-one (CID 3133583) is 3-(4-chlorophenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfonylpropan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfonylpropan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfonylpropan-1-one is Cc1ccc(S(=O)(=O)C(CC(=O)c2ccco2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfonylpropan-1-one?
The InChIKey is CMXKMUMTCJYZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO4S/c1-14-4-10-17(11-5-14)26(23,24)20(15-6-8-16(21)9-7-15)13-18(22)19-3-2-12-25-19/h2-12,20H,13H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfonylpropan-1-one?
3-(4-chlorophenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfonylpropan-1-one has a molecular weight of 388.87 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfonylpropan-1-one is sourced from PubChem (CID 3133583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).