CID 134791107

C19H20F3N3O3S — CID 134791107

IUPAC—
SMILESO=[S+]1([O-])NCC2(CCCN(Cc3ccc(C(F)(F)F)cc3)C2)Oc2ncccc21
InChIInChI=1S/C19H20F3N3O3S/c20-19(21,22)15-6-4-14(5-7-15)11-25-10-2-8-18(13-25)12-24-29(26,27)16-3-1-9-23-17(16)28-18/h1,3-7,9H,2,8,10-13H2,(H-,24,26,27)
InChIKeyLYEKSGFQDYNXLP-UHFFFAOYSA-N
MW427.45 g/mol
LogP3.02
Rot. Bonds2

About CID 134791107

CID 134791107 (PubChem CID 134791107) has the molecular formula C19H20F3N3O3S and a molecular weight of 427.45 g/mol.

Molecular Properties

Compound NameCID 134791107
PubChem CID134791107
Molecular FormulaC19H20F3N3O3S
Molecular Weight427.45 g/mol
Exact Mass427.12
IUPAC Name—
SMILESO=[S+]1([O-])NCC2(CCCN(Cc3ccc(C(F)(F)F)cc3)C2)Oc2ncccc21
InChIInChI=1S/C19H20F3N3O3S/c20-19(21,22)15-6-4-14(5-7-15)11-25-10-2-8-18(13-25)12-24-29(26,27)16-3-1-9-23-17(16)28-18/h1,3-7,9H,2,8,10-13H2,(H-,24,26,27)
InChIKeyLYEKSGFQDYNXLP-UHFFFAOYSA-N
XLogP3.02
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.02
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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Related Compounds

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CID 75536857
4-Benzyl-2-(cyclopropylmethyl)-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide
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1'-(Pyridin-2-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide
CID 118740593
1'-(Pyridin-3-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-piperidine] 1,1-dioxide
CID 118740596
1'-(Pyridin-4-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine] 1,1-dioxide
CID 118740597
CID 134786532
CID 134786532
CID 134786747
CID 134786747
CID 134787467
CID 134787467
CID 134787480
CID 134787480
CID 134787623
CID 134787623

Frequently Asked Questions

What is the IUPAC name of CID 134791107?
The IUPAC name of CID 134791107 (CID 134791107) is not available.
What is the SMILES notation for CID 134791107?
The canonical SMILES for CID 134791107 is O=[S+]1([O-])NCC2(CCCN(Cc3ccc(C(F)(F)F)cc3)C2)Oc2ncccc21.
What is the InChIKey of CID 134791107?
The InChIKey is LYEKSGFQDYNXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3S/c20-19(21,22)15-6-4-14(5-7-15)11-25-10-2-8-18(13-25)12-24-29(26,27)16-3-1-9-23-17(16)28-18/h1,3-7,9H,2,8,10-13H2,(H-,24,26,27).
What are the key properties of CID 134791107?
CID 134791107 has a molecular weight of 427.45 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134791107 is sourced from PubChem (CID 134791107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).