3-(4-aminophenyl)sulfonyl-1,3-diphenylpropan-1-one

C42H38N2O6S2 — CID 69294859

IUPAC3-(4-aminophenyl)sulfonyl-1,3-diphenylpropan-1-one
SMILESNc1ccc(S(=O)(=O)C(CC(=O)c2ccccc2)c2ccccc2)cc1.Nc1ccc(S(=O)(=O)C(CC(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C21H19NO3S/c2*22-18-11-13-19(14-12-18)26(24,25)21(17-9-5-2-6-10-17)15-20(23)16-7-3-1-4-8-16/h2*1-14,21H,15,22H2
InChIKeyXEXQEGCGCLCENA-UHFFFAOYSA-N
MW730.91 g/mol
LogP8.11
Rot. Bonds12

About 3-(4-aminophenyl)sulfonyl-1,3-diphenylpropan-1-one

3-(4-aminophenyl)sulfonyl-1,3-diphenylpropan-1-one (PubChem CID 69294859) has the molecular formula C42H38N2O6S2 and a molecular weight of 730.91 g/mol. Its IUPAC name is 3-(4-aminophenyl)sulfonyl-1,3-diphenylpropan-1-one.

Molecular Properties

Compound Name3-(4-aminophenyl)sulfonyl-1,3-diphenylpropan-1-one
PubChem CID69294859
Molecular FormulaC42H38N2O6S2
Molecular Weight730.91 g/mol
Exact Mass730.22
IUPAC Name3-(4-aminophenyl)sulfonyl-1,3-diphenylpropan-1-one
SMILESNc1ccc(S(=O)(=O)C(CC(=O)c2ccccc2)c2ccccc2)cc1.Nc1ccc(S(=O)(=O)C(CC(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C21H19NO3S/c2*22-18-11-13-19(14-12-18)26(24,25)21(17-9-5-2-6-10-17)15-20(23)16-7-3-1-4-8-16/h2*1-14,21H,15,22H2
InChIKeyXEXQEGCGCLCENA-UHFFFAOYSA-N
XLogP8.11
TPSA154.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.91
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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
1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-phenylpropan-1-one
CID 2884181
3-(4-bromophenyl)sulfonyl-3-[4-(dimethylamino)phenyl]-1-phenylpropan-1-one
CID 2943484
3-(4-methylphenyl)sulfonyl-1-phenyl-3-(4-propoxyphenyl)propan-1-one
CID 23965199
N-[4-[1-[4-(dimethylamino)phenyl]-3-oxo-3-phenylpropyl]sulfonylphenyl]acetamide
CID 2942369
1-(4-chlorophenyl)-3-oxo-3-phenylpropane-1-sulfonic acid
CID 58077556
(3S)-3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 1187637
3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 2885001
(2R)-2-(benzenesulfonyl)-2-phenylethanamine
CID 9161755
(2S)-4-oxo-2,4-diphenylbutanoate
CID 6950858
(3R)-1,3-diphenyl-3-(4-phenylphenyl)propan-1-one
CID 86338470

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)sulfonyl-1,3-diphenylpropan-1-one?
The IUPAC name of 3-(4-aminophenyl)sulfonyl-1,3-diphenylpropan-1-one (CID 69294859) is 3-(4-aminophenyl)sulfonyl-1,3-diphenylpropan-1-one.
What is the SMILES notation for 3-(4-aminophenyl)sulfonyl-1,3-diphenylpropan-1-one?
The canonical SMILES for 3-(4-aminophenyl)sulfonyl-1,3-diphenylpropan-1-one is Nc1ccc(S(=O)(=O)C(CC(=O)c2ccccc2)c2ccccc2)cc1.Nc1ccc(S(=O)(=O)C(CC(=O)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-(4-aminophenyl)sulfonyl-1,3-diphenylpropan-1-one?
The InChIKey is XEXQEGCGCLCENA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H19NO3S/c2*22-18-11-13-19(14-12-18)26(24,25)21(17-9-5-2-6-10-17)15-20(23)16-7-3-1-4-8-16/h2*1-14,21H,15,22H2.
What are the key properties of 3-(4-aminophenyl)sulfonyl-1,3-diphenylpropan-1-one?
3-(4-aminophenyl)sulfonyl-1,3-diphenylpropan-1-one has a molecular weight of 730.91 g/mol, XLogP of 8.11, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)sulfonyl-1,3-diphenylpropan-1-one is sourced from PubChem (CID 69294859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).