CID 134808783

C23H21FN2O3S — CID 134808783

IUPAC—
SMILESC[S+](=O)([O-])CCn1ncc2cc(OCc3cccc(-c4cccc(F)c4)c3)ccc21
InChIInChI=1S/C23H21FN2O3S/c1-30(27,28)11-10-26-23-9-8-22(14-20(23)15-25-26)29-16-17-4-2-5-18(12-17)19-6-3-7-21(24)13-19/h2-9,12-15H,10-11,16H2,1H3
InChIKeyYUPXOIJSRYZKSV-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.68
Rot. Bonds7

About CID 134808783

CID 134808783 (PubChem CID 134808783) has the molecular formula C23H21FN2O3S and a molecular weight of 424.50 g/mol.

Molecular Properties

Compound NameCID 134808783
PubChem CID134808783
Molecular FormulaC23H21FN2O3S
Molecular Weight424.50 g/mol
Exact Mass424.13
IUPAC Name—
SMILESC[S+](=O)([O-])CCn1ncc2cc(OCc3cccc(-c4cccc(F)c4)c3)ccc21
InChIInChI=1S/C23H21FN2O3S/c1-30(27,28)11-10-26-23-9-8-22(14-20(23)15-25-26)29-16-17-4-2-5-18(12-17)19-6-3-7-21(24)13-19/h2-9,12-15H,10-11,16H2,1H3
InChIKeyYUPXOIJSRYZKSV-UHFFFAOYSA-N
XLogP4.68
TPSA67.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134808783?
The IUPAC name of CID 134808783 (CID 134808783) is not available.
What is the SMILES notation for CID 134808783?
The canonical SMILES for CID 134808783 is C[S+](=O)([O-])CCn1ncc2cc(OCc3cccc(-c4cccc(F)c4)c3)ccc21.
What is the InChIKey of CID 134808783?
The InChIKey is YUPXOIJSRYZKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O3S/c1-30(27,28)11-10-26-23-9-8-22(14-20(23)15-25-26)29-16-17-4-2-5-18(12-17)19-6-3-7-21(24)13-19/h2-9,12-15H,10-11,16H2,1H3.
What are the key properties of CID 134808783?
CID 134808783 has a molecular weight of 424.50 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134808783 is sourced from PubChem (CID 134808783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).