3-(4-methylphenyl)sulfonyl-1-phenyl-3-(4-propoxyphenyl)propan-1-one

C25H26O4S — CID 23965199

IUPAC3-(4-methylphenyl)sulfonyl-1-phenyl-3-(4-propoxyphenyl)propan-1-one
SMILESCCCOc1ccc(C(CC(=O)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H26O4S/c1-3-17-29-22-13-11-21(12-14-22)25(18-24(26)20-7-5-4-6-8-20)30(27,28)23-15-9-19(2)10-16-23/h4-16,25H,3,17-18H2,1-2H3
InChIKeyJYLIZBCHRBWYSQ-UHFFFAOYSA-N
MW422.55 g/mol
LogP5.57
Rot. Bonds9

About 3-(4-methylphenyl)sulfonyl-1-phenyl-3-(4-propoxyphenyl)propan-1-one

3-(4-methylphenyl)sulfonyl-1-phenyl-3-(4-propoxyphenyl)propan-1-one (PubChem CID 23965199) has the molecular formula C25H26O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-1-phenyl-3-(4-propoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-1-phenyl-3-(4-propoxyphenyl)propan-1-one
PubChem CID23965199
Molecular FormulaC25H26O4S
Molecular Weight422.55 g/mol
Exact Mass422.16
IUPAC Name3-(4-methylphenyl)sulfonyl-1-phenyl-3-(4-propoxyphenyl)propan-1-one
SMILESCCCOc1ccc(C(CC(=O)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H26O4S/c1-3-17-29-22-13-11-21(12-14-22)25(18-24(26)20-7-5-4-6-8-20)30(27,28)23-15-9-19(2)10-16-23/h4-16,25H,3,17-18H2,1-2H3
InChIKeyJYLIZBCHRBWYSQ-UHFFFAOYSA-N
XLogP5.57
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-aminophenyl)sulfonyl-1,3-diphenylpropan-1-one
CID 69294859
3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 2885001
(3R)-3-amino-3-(4-butoxyphenyl)-1-phenylpropan-1-one
CID 129064445
3-(4-bromophenyl)sulfonyl-3-[4-(dimethylamino)phenyl]-1-phenylpropan-1-one
CID 2943484
(3S)-3-[(4-methylbenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7044731
(3S)-3-benzamido-3-(4-propoxyphenyl)propanoic acid
CID 7044624
3-(4-methoxyphenyl)sulfonyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 22463264
1,5-bis(4-pentoxyphenyl)-3-phenylpentane-1,5-dione
CID 3785979
N-[4-[1-[4-(dimethylamino)phenyl]-3-oxo-3-phenylpropyl]sulfonylphenyl]acetamide
CID 2942369
1-(4-methylphenyl)-2-(4-propoxyphenyl)ethanone
CID 143603704

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-1-phenyl-3-(4-propoxyphenyl)propan-1-one?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-1-phenyl-3-(4-propoxyphenyl)propan-1-one (CID 23965199) is 3-(4-methylphenyl)sulfonyl-1-phenyl-3-(4-propoxyphenyl)propan-1-one.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-1-phenyl-3-(4-propoxyphenyl)propan-1-one?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-1-phenyl-3-(4-propoxyphenyl)propan-1-one is CCCOc1ccc(C(CC(=O)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-1-phenyl-3-(4-propoxyphenyl)propan-1-one?
The InChIKey is JYLIZBCHRBWYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O4S/c1-3-17-29-22-13-11-21(12-14-22)25(18-24(26)20-7-5-4-6-8-20)30(27,28)23-15-9-19(2)10-16-23/h4-16,25H,3,17-18H2,1-2H3.
What are the key properties of 3-(4-methylphenyl)sulfonyl-1-phenyl-3-(4-propoxyphenyl)propan-1-one?
3-(4-methylphenyl)sulfonyl-1-phenyl-3-(4-propoxyphenyl)propan-1-one has a molecular weight of 422.55 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-1-phenyl-3-(4-propoxyphenyl)propan-1-one is sourced from PubChem (CID 23965199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).