CID 134788983

C19H18F3N3O4S — CID 134788983

IUPAC—
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCC2(CC1)CN[S+](=O)([O-])c1cccnc1O2
InChIInChI=1S/C19H18F3N3O4S/c20-19(21,22)14-5-3-13(4-6-14)17(26)25-10-7-18(8-11-25)12-24-30(27,28)15-2-1-9-23-16(15)29-18/h1-6,9H,7-8,10-12H2,(H-,24,27,28)
InChIKeyPJPJLZSIXUGGFN-UHFFFAOYSA-N
MW441.43 g/mol
LogP2.66
Rot. Bonds1

About CID 134788983

CID 134788983 (PubChem CID 134788983) has the molecular formula C19H18F3N3O4S and a molecular weight of 441.43 g/mol.

Molecular Properties

Compound NameCID 134788983
PubChem CID134788983
Molecular FormulaC19H18F3N3O4S
Molecular Weight441.43 g/mol
Exact Mass441.10
IUPAC Name—
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCC2(CC1)CN[S+](=O)([O-])c1cccnc1O2
InChIInChI=1S/C19H18F3N3O4S/c20-19(21,22)14-5-3-13(4-6-14)17(26)25-10-7-18(8-11-25)12-24-30(27,28)15-2-1-9-23-16(15)29-18/h1-6,9H,7-8,10-12H2,(H-,24,27,28)
InChIKeyPJPJLZSIXUGGFN-UHFFFAOYSA-N
XLogP2.66
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 52.66
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 134788983?
The IUPAC name of CID 134788983 (CID 134788983) is not available.
What is the SMILES notation for CID 134788983?
The canonical SMILES for CID 134788983 is O=C(c1ccc(C(F)(F)F)cc1)N1CCC2(CC1)CN[S+](=O)([O-])c1cccnc1O2.
What is the InChIKey of CID 134788983?
The InChIKey is PJPJLZSIXUGGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O4S/c20-19(21,22)14-5-3-13(4-6-14)17(26)25-10-7-18(8-11-25)12-24-30(27,28)15-2-1-9-23-16(15)29-18/h1-6,9H,7-8,10-12H2,(H-,24,27,28).
What are the key properties of CID 134788983?
CID 134788983 has a molecular weight of 441.43 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134788983 is sourced from PubChem (CID 134788983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).