CID 134803606

C19H23F3N2O2S2 — CID 134803606

IUPAC—
SMILESO=[S+]([O-])(CCC(F)(F)F)NC1CCN(Cc2cccc(-c3cccs3)c2)CC1
InChIInChI=1S/C19H23F3N2O2S2/c20-19(21,22)8-12-28(25,26)23-17-6-9-24(10-7-17)14-15-3-1-4-16(13-15)18-5-2-11-27-18/h1-5,11,13,17H,6-10,12,14H2,(H-,23,25,26)
InChIKeyXEFFSMBIJLLBFJ-UHFFFAOYSA-N
MW432.53 g/mol
LogP4.47
Rot. Bonds7

About CID 134803606

CID 134803606 (PubChem CID 134803606) has the molecular formula C19H23F3N2O2S2 and a molecular weight of 432.53 g/mol.

Molecular Properties

Compound NameCID 134803606
PubChem CID134803606
Molecular FormulaC19H23F3N2O2S2
Molecular Weight432.53 g/mol
Exact Mass432.12
IUPAC Name—
SMILESO=[S+]([O-])(CCC(F)(F)F)NC1CCN(Cc2cccc(-c3cccs3)c2)CC1
InChIInChI=1S/C19H23F3N2O2S2/c20-19(21,22)8-12-28(25,26)23-17-6-9-24(10-7-17)14-15-3-1-4-16(13-15)18-5-2-11-27-18/h1-5,11,13,17H,6-10,12,14H2,(H-,23,25,26)
InChIKeyXEFFSMBIJLLBFJ-UHFFFAOYSA-N
XLogP4.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 134803606?
The IUPAC name of CID 134803606 (CID 134803606) is not available.
What is the SMILES notation for CID 134803606?
The canonical SMILES for CID 134803606 is O=[S+]([O-])(CCC(F)(F)F)NC1CCN(Cc2cccc(-c3cccs3)c2)CC1.
What is the InChIKey of CID 134803606?
The InChIKey is XEFFSMBIJLLBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O2S2/c20-19(21,22)8-12-28(25,26)23-17-6-9-24(10-7-17)14-15-3-1-4-16(13-15)18-5-2-11-27-18/h1-5,11,13,17H,6-10,12,14H2,(H-,23,25,26).
What are the key properties of CID 134803606?
CID 134803606 has a molecular weight of 432.53 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134803606 is sourced from PubChem (CID 134803606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).