1-acetyl-3-[2-(4-fluorophenyl)-3-[3-(sulfinatoamino)phenyl]propyl]benzene

C23H21FNO3S- — CID 57085876

IUPAC1-acetyl-3-[2-(4-fluorophenyl)-3-[3-(sulfinatoamino)phenyl]propyl]benzene
SMILESCC(=O)c1cccc(CC(Cc2cccc(NS(=O)[O-])c2)c2ccc(F)cc2)c1
InChIInChI=1S/C23H22FNO3S/c1-16(26)20-6-2-4-17(12-20)13-21(19-8-10-22(24)11-9-19)14-18-5-3-7-23(15-18)25-29(27)28/h2-12,15,21,25H,13-14H2,1H3,(H,27,28)/p-1
InChIKeyMZYXNOPQNLAPPO-UHFFFAOYSA-M
MW410.49 g/mol
LogP4.80
Rot. Bonds8

About 1-acetyl-3-[2-(4-fluorophenyl)-3-[3-(sulfinatoamino)phenyl]propyl]benzene

1-acetyl-3-[2-(4-fluorophenyl)-3-[3-(sulfinatoamino)phenyl]propyl]benzene (PubChem CID 57085876) has the molecular formula C23H21FNO3S- and a molecular weight of 410.49 g/mol. Its IUPAC name is 1-acetyl-3-[2-(4-fluorophenyl)-3-[3-(sulfinatoamino)phenyl]propyl]benzene.

Molecular Properties

Compound Name1-acetyl-3-[2-(4-fluorophenyl)-3-[3-(sulfinatoamino)phenyl]propyl]benzene
PubChem CID57085876
Molecular FormulaC23H21FNO3S-
Molecular Weight410.49 g/mol
Exact Mass410.12
IUPAC Name1-acetyl-3-[2-(4-fluorophenyl)-3-[3-(sulfinatoamino)phenyl]propyl]benzene
SMILESCC(=O)c1cccc(CC(Cc2cccc(NS(=O)[O-])c2)c2ccc(F)cc2)c1
InChIInChI=1S/C23H22FNO3S/c1-16(26)20-6-2-4-17(12-20)13-21(19-8-10-22(24)11-9-19)14-18-5-3-7-23(15-18)25-29(27)28/h2-12,15,21,25H,13-14H2,1H3,(H,27,28)/p-1
InChIKeyMZYXNOPQNLAPPO-UHFFFAOYSA-M
XLogP4.80
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-fluorophenyl)-3-[3-(sulfinoamino)phenyl]propyl]-3-(2-hydroxyacetyl)benzene
CID 57244740
3-[2-phenyl-3-[3-(sulfinoamino)phenyl]propyl]benzoic acid
CID 56985380
1-acetyl-3-[(sulfinatoamino)methyl]benzene
CID 175732284
(2S)-N-(3-acetylphenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28541081
N-(3-acetylphenyl)-2-(4-fluorophenyl)sulfonylacetamide
CID 7544853
1-[3-[2-(4-fluorophenyl)propyl]phenyl]ethanethione
CID 139460981
(2R)-3-(3-acetylphenyl)-2-aminopropanoic acid
CID 150517437
[2-(3-acetylanilino)-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium
CID 8872509
(2S)-2-acetamido-3-(3-acetylphenyl)propanoic acid
CID 167735603
3-[[3-(4-fluorophenyl)-2-methylpropanoyl]amino]benzoic acid
CID 141007903
4-N-(3-acetylphenyl)-1-N-[(4-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109148460
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 42900320

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-[2-(4-fluorophenyl)-3-[3-(sulfinatoamino)phenyl]propyl]benzene?
The IUPAC name of 1-acetyl-3-[2-(4-fluorophenyl)-3-[3-(sulfinatoamino)phenyl]propyl]benzene (CID 57085876) is 1-acetyl-3-[2-(4-fluorophenyl)-3-[3-(sulfinatoamino)phenyl]propyl]benzene.
What is the SMILES notation for 1-acetyl-3-[2-(4-fluorophenyl)-3-[3-(sulfinatoamino)phenyl]propyl]benzene?
The canonical SMILES for 1-acetyl-3-[2-(4-fluorophenyl)-3-[3-(sulfinatoamino)phenyl]propyl]benzene is CC(=O)c1cccc(CC(Cc2cccc(NS(=O)[O-])c2)c2ccc(F)cc2)c1.
What is the InChIKey of 1-acetyl-3-[2-(4-fluorophenyl)-3-[3-(sulfinatoamino)phenyl]propyl]benzene?
The InChIKey is MZYXNOPQNLAPPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22FNO3S/c1-16(26)20-6-2-4-17(12-20)13-21(19-8-10-22(24)11-9-19)14-18-5-3-7-23(15-18)25-29(27)28/h2-12,15,21,25H,13-14H2,1H3,(H,27,28)/p-1.
What are the key properties of 1-acetyl-3-[2-(4-fluorophenyl)-3-[3-(sulfinatoamino)phenyl]propyl]benzene?
1-acetyl-3-[2-(4-fluorophenyl)-3-[3-(sulfinatoamino)phenyl]propyl]benzene has a molecular weight of 410.49 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-[2-(4-fluorophenyl)-3-[3-(sulfinatoamino)phenyl]propyl]benzene is sourced from PubChem (CID 57085876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).