3-(4-bromophenyl)sulfonyl-3-[4-(dimethylamino)phenyl]-1-phenylpropan-1-one

C23H22BrNO3S — CID 2943484

IUPAC3-(4-bromophenyl)sulfonyl-3-[4-(dimethylamino)phenyl]-1-phenylpropan-1-one
SMILESCN(C)c1ccc(C(CC(=O)c2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H22BrNO3S/c1-25(2)20-12-8-18(9-13-20)23(16-22(26)17-6-4-3-5-7-17)29(27,28)21-14-10-19(24)11-15-21/h3-15,23H,16H2,1-2H3
InChIKeyXTGVTKMXDIOMHL-UHFFFAOYSA-N
MW472.40 g/mol
LogP5.30
Rot. Bonds7

About 3-(4-bromophenyl)sulfonyl-3-[4-(dimethylamino)phenyl]-1-phenylpropan-1-one

3-(4-bromophenyl)sulfonyl-3-[4-(dimethylamino)phenyl]-1-phenylpropan-1-one (PubChem CID 2943484) has the molecular formula C23H22BrNO3S and a molecular weight of 472.40 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfonyl-3-[4-(dimethylamino)phenyl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfonyl-3-[4-(dimethylamino)phenyl]-1-phenylpropan-1-one
PubChem CID2943484
Molecular FormulaC23H22BrNO3S
Molecular Weight472.40 g/mol
Exact Mass471.05
IUPAC Name3-(4-bromophenyl)sulfonyl-3-[4-(dimethylamino)phenyl]-1-phenylpropan-1-one
SMILESCN(C)c1ccc(C(CC(=O)c2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H22BrNO3S/c1-25(2)20-12-8-18(9-13-20)23(16-22(26)17-6-4-3-5-7-17)29(27,28)21-14-10-19(24)11-15-21/h3-15,23H,16H2,1-2H3
InChIKeyXTGVTKMXDIOMHL-UHFFFAOYSA-N
XLogP5.30
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.40
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[1-[4-(dimethylamino)phenyl]-3-oxo-3-phenylpropyl]sulfonylphenyl]acetamide
CID 2942369
3-(4-aminophenyl)sulfonyl-1,3-diphenylpropan-1-one
CID 69294859
3-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 3135155
(3S)-3-(benzenesulfonyl)-1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 1368123
N-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]acetamide
CID 9159203
N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]pyridine-3-carboxamide
CID 9159404
3-(4-methylphenyl)sulfonyl-1-phenyl-3-(4-propoxyphenyl)propan-1-one
CID 23965199
1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-phenylpropan-1-one
CID 2884181
N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-3-methylbenzamide
CID 9159372
3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]propan-1-one
CID 56696437
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

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfonyl-3-[4-(dimethylamino)phenyl]-1-phenylpropan-1-one?
The IUPAC name of 3-(4-bromophenyl)sulfonyl-3-[4-(dimethylamino)phenyl]-1-phenylpropan-1-one (CID 2943484) is 3-(4-bromophenyl)sulfonyl-3-[4-(dimethylamino)phenyl]-1-phenylpropan-1-one.
What is the SMILES notation for 3-(4-bromophenyl)sulfonyl-3-[4-(dimethylamino)phenyl]-1-phenylpropan-1-one?
The canonical SMILES for 3-(4-bromophenyl)sulfonyl-3-[4-(dimethylamino)phenyl]-1-phenylpropan-1-one is CN(C)c1ccc(C(CC(=O)c2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 3-(4-bromophenyl)sulfonyl-3-[4-(dimethylamino)phenyl]-1-phenylpropan-1-one?
The InChIKey is XTGVTKMXDIOMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO3S/c1-25(2)20-12-8-18(9-13-20)23(16-22(26)17-6-4-3-5-7-17)29(27,28)21-14-10-19(24)11-15-21/h3-15,23H,16H2,1-2H3.
What are the key properties of 3-(4-bromophenyl)sulfonyl-3-[4-(dimethylamino)phenyl]-1-phenylpropan-1-one?
3-(4-bromophenyl)sulfonyl-3-[4-(dimethylamino)phenyl]-1-phenylpropan-1-one has a molecular weight of 472.40 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfonyl-3-[4-(dimethylamino)phenyl]-1-phenylpropan-1-one is sourced from PubChem (CID 2943484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).