CID 134803250

C24H22F4N2O2S — CID 134803250

IUPAC—
SMILESO=[S+]([O-])(c1cccc(C(F)(F)F)c1)N1CCN(Cc2ccccc2-c2ccccc2F)CC1
InChIInChI=1S/C24H22F4N2O2S/c25-23-11-4-3-10-22(23)21-9-2-1-6-18(21)17-29-12-14-30(15-13-29)33(31,32)20-8-5-7-19(16-20)24(26,27)28/h1-11,16H,12-15,17H2
InChIKeyJOEXEAOSJKCFSS-UHFFFAOYSA-N
MW478.51 g/mol
LogP5.23
Rot. Bonds5

About CID 134803250

CID 134803250 (PubChem CID 134803250) has the molecular formula C24H22F4N2O2S and a molecular weight of 478.51 g/mol.

Molecular Properties

Compound NameCID 134803250
PubChem CID134803250
Molecular FormulaC24H22F4N2O2S
Molecular Weight478.51 g/mol
Exact Mass478.13
IUPAC Name—
SMILESO=[S+]([O-])(c1cccc(C(F)(F)F)c1)N1CCN(Cc2ccccc2-c2ccccc2F)CC1
InChIInChI=1S/C24H22F4N2O2S/c25-23-11-4-3-10-22(23)21-9-2-1-6-18(21)17-29-12-14-30(15-13-29)33(31,32)20-8-5-7-19(16-20)24(26,27)28/h1-11,16H,12-15,17H2
InChIKeyJOEXEAOSJKCFSS-UHFFFAOYSA-N
XLogP5.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 134803250?
The IUPAC name of CID 134803250 (CID 134803250) is not available.
What is the SMILES notation for CID 134803250?
The canonical SMILES for CID 134803250 is O=[S+]([O-])(c1cccc(C(F)(F)F)c1)N1CCN(Cc2ccccc2-c2ccccc2F)CC1.
What is the InChIKey of CID 134803250?
The InChIKey is JOEXEAOSJKCFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N2O2S/c25-23-11-4-3-10-22(23)21-9-2-1-6-18(21)17-29-12-14-30(15-13-29)33(31,32)20-8-5-7-19(16-20)24(26,27)28/h1-11,16H,12-15,17H2.
What are the key properties of CID 134803250?
CID 134803250 has a molecular weight of 478.51 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134803250 is sourced from PubChem (CID 134803250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).