CID 134790452

C17H17F2N3O3S — CID 134790452

IUPAC—
SMILESO=[S+]1([O-])NC2(CCN(Cc3c(F)cccc3F)C2)COc2ncccc21
InChIInChI=1S/C17H17F2N3O3S/c18-13-3-1-4-14(19)12(13)9-22-8-6-17(10-22)11-25-16-15(5-2-7-20-16)26(23,24)21-17/h1-5,7H,6,8-11H2,(H-,21,23,24)
InChIKeyWPXOUVBCIDJWRK-UHFFFAOYSA-N
MW381.40 g/mol
LogP1.89
Rot. Bonds2

About CID 134790452

CID 134790452 (PubChem CID 134790452) has the molecular formula C17H17F2N3O3S and a molecular weight of 381.40 g/mol.

Molecular Properties

Compound NameCID 134790452
PubChem CID134790452
Molecular FormulaC17H17F2N3O3S
Molecular Weight381.40 g/mol
Exact Mass381.10
IUPAC Name—
SMILESO=[S+]1([O-])NC2(CCN(Cc3c(F)cccc3F)C2)COc2ncccc21
InChIInChI=1S/C17H17F2N3O3S/c18-13-3-1-4-14(19)12(13)9-22-8-6-17(10-22)11-25-16-15(5-2-7-20-16)26(23,24)21-17/h1-5,7H,6,8-11H2,(H-,21,23,24)
InChIKeyWPXOUVBCIDJWRK-UHFFFAOYSA-N
XLogP1.89
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 51.89
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 134790452?
The IUPAC name of CID 134790452 (CID 134790452) is not available.
What is the SMILES notation for CID 134790452?
The canonical SMILES for CID 134790452 is O=[S+]1([O-])NC2(CCN(Cc3c(F)cccc3F)C2)COc2ncccc21.
What is the InChIKey of CID 134790452?
The InChIKey is WPXOUVBCIDJWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O3S/c18-13-3-1-4-14(19)12(13)9-22-8-6-17(10-22)11-25-16-15(5-2-7-20-16)26(23,24)21-17/h1-5,7H,6,8-11H2,(H-,21,23,24).
What are the key properties of CID 134790452?
CID 134790452 has a molecular weight of 381.40 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134790452 is sourced from PubChem (CID 134790452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).