CID 134788160

C18H19F2N3O3S — CID 134788160

IUPAC—
SMILESO=[S+]1([O-])NCC2(CCCN(Cc3c(F)cccc3F)C2)Oc2ncccc21
InChIInChI=1S/C18H19F2N3O3S/c19-14-4-1-5-15(20)13(14)10-23-9-3-7-18(12-23)11-22-27(24,25)16-6-2-8-21-17(16)26-18/h1-2,4-6,8H,3,7,9-12H2,(H-,22,24,25)
InChIKeyKBMRWGAHAHMIOM-UHFFFAOYSA-N
MW395.43 g/mol
LogP2.28
Rot. Bonds2

About CID 134788160

CID 134788160 (PubChem CID 134788160) has the molecular formula C18H19F2N3O3S and a molecular weight of 395.43 g/mol.

Molecular Properties

Compound NameCID 134788160
PubChem CID134788160
Molecular FormulaC18H19F2N3O3S
Molecular Weight395.43 g/mol
Exact Mass395.11
IUPAC Name—
SMILESO=[S+]1([O-])NCC2(CCCN(Cc3c(F)cccc3F)C2)Oc2ncccc21
InChIInChI=1S/C18H19F2N3O3S/c19-14-4-1-5-15(20)13(14)10-23-9-3-7-18(12-23)11-22-27(24,25)16-6-2-8-21-17(16)26-18/h1-2,4-6,8H,3,7,9-12H2,(H-,22,24,25)
InChIKeyKBMRWGAHAHMIOM-UHFFFAOYSA-N
XLogP2.28
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.28
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 134788160?
The IUPAC name of CID 134788160 (CID 134788160) is not available.
What is the SMILES notation for CID 134788160?
The canonical SMILES for CID 134788160 is O=[S+]1([O-])NCC2(CCCN(Cc3c(F)cccc3F)C2)Oc2ncccc21.
What is the InChIKey of CID 134788160?
The InChIKey is KBMRWGAHAHMIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O3S/c19-14-4-1-5-15(20)13(14)10-23-9-3-7-18(12-23)11-22-27(24,25)16-6-2-8-21-17(16)26-18/h1-2,4-6,8H,3,7,9-12H2,(H-,22,24,25).
What are the key properties of CID 134788160?
CID 134788160 has a molecular weight of 395.43 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134788160 is sourced from PubChem (CID 134788160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).