CID 134805011

C21H20FN3O3S — CID 134805011

IUPAC—
SMILESO=[S+]([O-])(Nc1cccnc1)c1ccc2c(c1)OCCN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C21H20FN3O3S/c22-18-6-3-16(4-7-18)14-25-10-11-28-21-12-20(8-5-17(21)15-25)29(26,27)24-19-2-1-9-23-13-19/h1-9,12-13H,10-11,14-15H2,(H-,24,26,27)
InChIKeyBYPHBVMAYGUTGJ-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.63
Rot. Bonds5

About CID 134805011

CID 134805011 (PubChem CID 134805011) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol.

Molecular Properties

Compound NameCID 134805011
PubChem CID134805011
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name—
SMILESO=[S+]([O-])(Nc1cccnc1)c1ccc2c(c1)OCCN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C21H20FN3O3S/c22-18-6-3-16(4-7-18)14-25-10-11-28-21-12-20(8-5-17(21)15-25)29(26,27)24-19-2-1-9-23-13-19/h1-9,12-13H,10-11,14-15H2,(H-,24,26,27)
InChIKeyBYPHBVMAYGUTGJ-UHFFFAOYSA-N
XLogP3.63
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
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 134805011?
The IUPAC name of CID 134805011 (CID 134805011) is not available.
What is the SMILES notation for CID 134805011?
The canonical SMILES for CID 134805011 is O=[S+]([O-])(Nc1cccnc1)c1ccc2c(c1)OCCN(Cc1ccc(F)cc1)C2.
What is the InChIKey of CID 134805011?
The InChIKey is BYPHBVMAYGUTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c22-18-6-3-16(4-7-18)14-25-10-11-28-21-12-20(8-5-17(21)15-25)29(26,27)24-19-2-1-9-23-13-19/h1-9,12-13H,10-11,14-15H2,(H-,24,26,27).
What are the key properties of CID 134805011?
CID 134805011 has a molecular weight of 413.47 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134805011 is sourced from PubChem (CID 134805011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).