(3S)-3-(benzenesulfonyl)-1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)propan-1-one

C25H26O3S — CID 1368123

IUPAC(3S)-3-(benzenesulfonyl)-1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)propan-1-one
SMILESCc1ccc(C(=O)C[C@@H](c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H26O3S/c1-18(2)20-13-15-22(16-14-20)25(29(27,28)23-7-5-4-6-8-23)17-24(26)21-11-9-19(3)10-12-21/h4-16,18,25H,17H2,1-3H3/t25-/m0/s1
InChIKeySDMMYCSVFJFIHE-VWLOTQADSA-N
MW406.55 g/mol
LogP5.91
Rot. Bonds7

About (3S)-3-(benzenesulfonyl)-1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)propan-1-one

(3S)-3-(benzenesulfonyl)-1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)propan-1-one (PubChem CID 1368123) has the molecular formula C25H26O3S and a molecular weight of 406.55 g/mol. Its IUPAC name is (3S)-3-(benzenesulfonyl)-1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)propan-1-one.

Molecular Properties

Compound Name(3S)-3-(benzenesulfonyl)-1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)propan-1-one
PubChem CID1368123
Molecular FormulaC25H26O3S
Molecular Weight406.55 g/mol
Exact Mass406.16
IUPAC Name(3S)-3-(benzenesulfonyl)-1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)propan-1-one
SMILESCc1ccc(C(=O)C[C@@H](c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H26O3S/c1-18(2)20-13-15-22(16-14-20)25(29(27,28)23-7-5-4-6-8-23)17-24(26)21-11-9-19(3)10-12-21/h4-16,18,25H,17H2,1-3H3/t25-/m0/s1
InChIKeySDMMYCSVFJFIHE-VWLOTQADSA-N
XLogP5.91
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-phenylpropan-1-one
CID 2884181
3-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 3135155
3-(4-methylphenyl)sulfonyl-1-phenyl-3-(4-propoxyphenyl)propan-1-one
CID 23965199
3-(4-aminophenyl)sulfonyl-1,3-diphenylpropan-1-one
CID 69294859
3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 2885001
(3S)-3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 1187637
N-[(2S)-2-(benzenesulfonyl)-2-phenylethyl]-4-methylbenzamide
CID 9184686
[(2S)-2-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)ethyl]azanium
CID 9168606
[(2R)-2-(benzenesulfonyl)-2-(4-propan-2-ylphenyl)ethyl]azanium
CID 9168569
3-(4-bromophenyl)sulfonyl-3-[4-(dimethylamino)phenyl]-1-phenylpropan-1-one
CID 2943484
3-(4-chlorophenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfonylpropan-1-one
CID 3133583
1-(4-chlorophenyl)-3-oxo-3-phenylpropane-1-sulfonic acid
CID 58077556

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(benzenesulfonyl)-1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)propan-1-one?
The IUPAC name of (3S)-3-(benzenesulfonyl)-1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)propan-1-one (CID 1368123) is (3S)-3-(benzenesulfonyl)-1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)propan-1-one.
What is the SMILES notation for (3S)-3-(benzenesulfonyl)-1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)propan-1-one?
The canonical SMILES for (3S)-3-(benzenesulfonyl)-1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)propan-1-one is Cc1ccc(C(=O)C[C@@H](c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (3S)-3-(benzenesulfonyl)-1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)propan-1-one?
The InChIKey is SDMMYCSVFJFIHE-VWLOTQADSA-N. The full InChI is InChI=1S/C25H26O3S/c1-18(2)20-13-15-22(16-14-20)25(29(27,28)23-7-5-4-6-8-23)17-24(26)21-11-9-19(3)10-12-21/h4-16,18,25H,17H2,1-3H3/t25-/m0/s1.
What are the key properties of (3S)-3-(benzenesulfonyl)-1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)propan-1-one?
(3S)-3-(benzenesulfonyl)-1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)propan-1-one has a molecular weight of 406.55 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(benzenesulfonyl)-1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)propan-1-one is sourced from PubChem (CID 1368123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).