1-[2-(4-fluorophenyl)-3-[3-(sulfinoamino)phenyl]propyl]-3-(2-hydroxyacetyl)benzene

C23H22FNO4S — CID 57244740

IUPAC1-[2-(4-fluorophenyl)-3-[3-(sulfinoamino)phenyl]propyl]-3-(2-hydroxyacetyl)benzene
SMILESO=C(CO)c1cccc(CC(Cc2cccc(NS(=O)O)c2)c2ccc(F)cc2)c1
InChIInChI=1S/C23H22FNO4S/c24-21-9-7-18(8-10-21)20(12-16-3-1-5-19(11-16)23(27)15-26)13-17-4-2-6-22(14-17)25-30(28)29/h1-11,14,20,25-26H,12-13,15H2,(H,28,29)
InChIKeyYJGDQWOPTRQXHT-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.12
Rot. Bonds9

About 1-[2-(4-fluorophenyl)-3-[3-(sulfinoamino)phenyl]propyl]-3-(2-hydroxyacetyl)benzene

1-[2-(4-fluorophenyl)-3-[3-(sulfinoamino)phenyl]propyl]-3-(2-hydroxyacetyl)benzene (PubChem CID 57244740) has the molecular formula C23H22FNO4S and a molecular weight of 427.50 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-3-[3-(sulfinoamino)phenyl]propyl]-3-(2-hydroxyacetyl)benzene.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-3-[3-(sulfinoamino)phenyl]propyl]-3-(2-hydroxyacetyl)benzene
PubChem CID57244740
Molecular FormulaC23H22FNO4S
Molecular Weight427.50 g/mol
Exact Mass427.13
IUPAC Name1-[2-(4-fluorophenyl)-3-[3-(sulfinoamino)phenyl]propyl]-3-(2-hydroxyacetyl)benzene
SMILESO=C(CO)c1cccc(CC(Cc2cccc(NS(=O)O)c2)c2ccc(F)cc2)c1
InChIInChI=1S/C23H22FNO4S/c24-21-9-7-18(8-10-21)20(12-16-3-1-5-19(11-16)23(27)15-26)13-17-4-2-6-22(14-17)25-30(28)29/h1-11,14,20,25-26H,12-13,15H2,(H,28,29)
InChIKeyYJGDQWOPTRQXHT-UHFFFAOYSA-N
XLogP4.12
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-phenyl-3-[3-(sulfinoamino)phenyl]propyl]benzoic acid
CID 56985380
1-acetyl-3-[2-(4-fluorophenyl)-3-[3-(sulfinatoamino)phenyl]propyl]benzene
CID 57085876
2-hydroxy-1-[3-(2-phenyl-3-pyridin-3-ylpropyl)phenyl]ethanone
CID 57033647
2-amino-3-[3-(2-hydroxyacetyl)phenyl]propanoic acid
CID 175398480
3-(3-fluorophenyl)-2-(4-fluorophenyl)propan-1-amine
CID 15014589
3-[[3-(4-fluorophenyl)-2-methylpropanoyl]amino]benzoic acid
CID 141007903
3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzamide
CID 110928608
2-(4-fluorophenyl)-1-(3-iodophenyl)ethanone
CID 24723952
3-amino-1-[3-(2,2-difluoroethyl)phenyl]propan-1-one
CID 117303825
3-(3-chlorophenyl)-N-ethyl-2-(4-fluorophenyl)propan-1-amine
CID 79441774
4-[3-[(2,4-difluorophenyl)methyl]phenyl]-2,4-dioxobutanoic acid
CID 22613056
1-[3-[2-(4-fluorophenyl)propyl]phenyl]ethanethione
CID 139460981

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-3-[3-(sulfinoamino)phenyl]propyl]-3-(2-hydroxyacetyl)benzene?
The IUPAC name of 1-[2-(4-fluorophenyl)-3-[3-(sulfinoamino)phenyl]propyl]-3-(2-hydroxyacetyl)benzene (CID 57244740) is 1-[2-(4-fluorophenyl)-3-[3-(sulfinoamino)phenyl]propyl]-3-(2-hydroxyacetyl)benzene.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-3-[3-(sulfinoamino)phenyl]propyl]-3-(2-hydroxyacetyl)benzene?
The canonical SMILES for 1-[2-(4-fluorophenyl)-3-[3-(sulfinoamino)phenyl]propyl]-3-(2-hydroxyacetyl)benzene is O=C(CO)c1cccc(CC(Cc2cccc(NS(=O)O)c2)c2ccc(F)cc2)c1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-3-[3-(sulfinoamino)phenyl]propyl]-3-(2-hydroxyacetyl)benzene?
The InChIKey is YJGDQWOPTRQXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO4S/c24-21-9-7-18(8-10-21)20(12-16-3-1-5-19(11-16)23(27)15-26)13-17-4-2-6-22(14-17)25-30(28)29/h1-11,14,20,25-26H,12-13,15H2,(H,28,29).
What are the key properties of 1-[2-(4-fluorophenyl)-3-[3-(sulfinoamino)phenyl]propyl]-3-(2-hydroxyacetyl)benzene?
1-[2-(4-fluorophenyl)-3-[3-(sulfinoamino)phenyl]propyl]-3-(2-hydroxyacetyl)benzene has a molecular weight of 427.50 g/mol, XLogP of 4.12, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-3-[3-(sulfinoamino)phenyl]propyl]-3-(2-hydroxyacetyl)benzene is sourced from PubChem (CID 57244740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).