CID 134787623

C17H17F2N3O3S — CID 134787623

IUPAC—
SMILESO=[S+]1([O-])NCC2(CCN(Cc3c(F)cccc3F)C2)Oc2ccncc21
InChIInChI=1S/C17H17F2N3O3S/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)
InChIKeyJLDHMACOPHCBLQ-UHFFFAOYSA-N
MW381.40 g/mol
LogP1.89
Rot. Bonds2

About CID 134787623

CID 134787623 (PubChem CID 134787623) has the molecular formula C17H17F2N3O3S and a molecular weight of 381.40 g/mol.

Molecular Properties

Compound NameCID 134787623
PubChem CID134787623
Molecular FormulaC17H17F2N3O3S
Molecular Weight381.40 g/mol
Exact Mass381.10
IUPAC Name—
SMILESO=[S+]1([O-])NCC2(CCN(Cc3c(F)cccc3F)C2)Oc2ccncc21
InChIInChI=1S/C17H17F2N3O3S/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)
InChIKeyJLDHMACOPHCBLQ-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 134787623?
The IUPAC name of CID 134787623 (CID 134787623) is not available.
What is the SMILES notation for CID 134787623?
The canonical SMILES for CID 134787623 is O=[S+]1([O-])NCC2(CCN(Cc3c(F)cccc3F)C2)Oc2ccncc21.
What is the InChIKey of CID 134787623?
The InChIKey is JLDHMACOPHCBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O3S/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 134787623?
CID 134787623 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 134787623 is sourced from PubChem (CID 134787623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).