CID 134808280

C19H23F3N2O4S — CID 134808280

IUPAC—
SMILESO=C1N(CC2CC2)CCOC12CCN([S+](=O)([O-])c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C19H23F3N2O4S/c20-19(21,22)15-3-5-16(6-4-15)29(26,27)24-9-7-18(8-10-24)17(25)23(11-12-28-18)13-14-1-2-14/h3-6,14H,1-2,7-13H2
InChIKeyDBXXHCNVWMBTII-UHFFFAOYSA-N
MW432.46 g/mol
LogP2.71
Rot. Bonds4

About CID 134808280

CID 134808280 (PubChem CID 134808280) has the molecular formula C19H23F3N2O4S and a molecular weight of 432.46 g/mol.

Molecular Properties

Compound NameCID 134808280
PubChem CID134808280
Molecular FormulaC19H23F3N2O4S
Molecular Weight432.46 g/mol
Exact Mass432.13
IUPAC Name—
SMILESO=C1N(CC2CC2)CCOC12CCN([S+](=O)([O-])c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C19H23F3N2O4S/c20-19(21,22)15-3-5-16(6-4-15)29(26,27)24-9-7-18(8-10-24)17(25)23(11-12-28-18)13-14-1-2-14/h3-6,14H,1-2,7-13H2
InChIKeyDBXXHCNVWMBTII-UHFFFAOYSA-N
XLogP2.71
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 52.71
H-Bond Donors ≤ 50
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 134808280?
The IUPAC name of CID 134808280 (CID 134808280) is not available.
What is the SMILES notation for CID 134808280?
The canonical SMILES for CID 134808280 is O=C1N(CC2CC2)CCOC12CCN([S+](=O)([O-])c1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of CID 134808280?
The InChIKey is DBXXHCNVWMBTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O4S/c20-19(21,22)15-3-5-16(6-4-15)29(26,27)24-9-7-18(8-10-24)17(25)23(11-12-28-18)13-14-1-2-14/h3-6,14H,1-2,7-13H2.
What are the key properties of CID 134808280?
CID 134808280 has a molecular weight of 432.46 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134808280 is sourced from PubChem (CID 134808280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).