CID 134789875

C17H17ClFN3O3S — CID 134789875

IUPAC—
SMILESO=[S+]1([O-])NCC2(CCN(Cc3c(F)cccc3Cl)C2)Oc2ccncc21
InChIInChI=1S/C17H17ClFN3O3S/c18-13-2-1-3-14(19)12(13)9-22-7-5-17(11-22)10-21-26(23,24)16-8-20-6-4-15(16)25-17/h1-4,6,8H,5,7,9-11H2,(H-,21,23,24)
InChIKeyXFMNNQAYWCKZHW-UHFFFAOYSA-N
MW397.86 g/mol
LogP2.40
Rot. Bonds2

About CID 134789875

CID 134789875 (PubChem CID 134789875) has the molecular formula C17H17ClFN3O3S and a molecular weight of 397.86 g/mol.

Molecular Properties

Compound NameCID 134789875
PubChem CID134789875
Molecular FormulaC17H17ClFN3O3S
Molecular Weight397.86 g/mol
Exact Mass397.07
IUPAC Name—
SMILESO=[S+]1([O-])NCC2(CCN(Cc3c(F)cccc3Cl)C2)Oc2ccncc21
InChIInChI=1S/C17H17ClFN3O3S/c18-13-2-1-3-14(19)12(13)9-22-7-5-17(11-22)10-21-26(23,24)16-8-20-6-4-15(16)25-17/h1-4,6,8H,5,7,9-11H2,(H-,21,23,24)
InChIKeyXFMNNQAYWCKZHW-UHFFFAOYSA-N
XLogP2.40
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 52.40
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 134789875?
The IUPAC name of CID 134789875 (CID 134789875) is not available.
What is the SMILES notation for CID 134789875?
The canonical SMILES for CID 134789875 is O=[S+]1([O-])NCC2(CCN(Cc3c(F)cccc3Cl)C2)Oc2ccncc21.
What is the InChIKey of CID 134789875?
The InChIKey is XFMNNQAYWCKZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O3S/c18-13-2-1-3-14(19)12(13)9-22-7-5-17(11-22)10-21-26(23,24)16-8-20-6-4-15(16)25-17/h1-4,6,8H,5,7,9-11H2,(H-,21,23,24).
What are the key properties of CID 134789875?
CID 134789875 has a molecular weight of 397.86 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134789875 is sourced from PubChem (CID 134789875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).