CID 134787086

C22H21FN2O5S — CID 134787086

IUPAC—
SMILESCOc1ccc(OCC2CN(Cc3cccc(F)c3)[S+](=O)([O-])c3cccnc3O2)cc1
InChIInChI=1S/C22H21FN2O5S/c1-28-18-7-9-19(10-8-18)29-15-20-14-25(13-16-4-2-5-17(23)12-16)31(26,27)21-6-3-11-24-22(21)30-20/h2-12,20H,13-15H2,1H3
InChIKeyVDZLGIWAIWIJAQ-UHFFFAOYSA-N
MW444.48 g/mol
LogP3.48
Rot. Bonds6

About CID 134787086

CID 134787086 (PubChem CID 134787086) has the molecular formula C22H21FN2O5S and a molecular weight of 444.48 g/mol.

Molecular Properties

Compound NameCID 134787086
PubChem CID134787086
Molecular FormulaC22H21FN2O5S
Molecular Weight444.48 g/mol
Exact Mass444.12
IUPAC Name—
SMILESCOc1ccc(OCC2CN(Cc3cccc(F)c3)[S+](=O)([O-])c3cccnc3O2)cc1
InChIInChI=1S/C22H21FN2O5S/c1-28-18-7-9-19(10-8-18)29-15-20-14-25(13-16-4-2-5-17(23)12-16)31(26,27)21-6-3-11-24-22(21)30-20/h2-12,20H,13-15H2,1H3
InChIKeyVDZLGIWAIWIJAQ-UHFFFAOYSA-N
XLogP3.48
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 134787086?
The IUPAC name of CID 134787086 (CID 134787086) is not available.
What is the SMILES notation for CID 134787086?
The canonical SMILES for CID 134787086 is COc1ccc(OCC2CN(Cc3cccc(F)c3)[S+](=O)([O-])c3cccnc3O2)cc1.
What is the InChIKey of CID 134787086?
The InChIKey is VDZLGIWAIWIJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O5S/c1-28-18-7-9-19(10-8-18)29-15-20-14-25(13-16-4-2-5-17(23)12-16)31(26,27)21-6-3-11-24-22(21)30-20/h2-12,20H,13-15H2,1H3.
What are the key properties of CID 134787086?
CID 134787086 has a molecular weight of 444.48 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134787086 is sourced from PubChem (CID 134787086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).