CID 134790888

C18H19ClFN3O3S — CID 134790888

IUPAC—
SMILESO=[S+]1([O-])NCC2(CCCN(Cc3c(F)cccc3Cl)C2)Oc2ncccc21
InChIInChI=1S/C18H19ClFN3O3S/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)
InChIKeyWNBFRDJUUQLJOQ-UHFFFAOYSA-N
MW411.89 g/mol
LogP2.79
Rot. Bonds2

About CID 134790888

CID 134790888 (PubChem CID 134790888) has the molecular formula C18H19ClFN3O3S and a molecular weight of 411.89 g/mol.

Molecular Properties

Compound NameCID 134790888
PubChem CID134790888
Molecular FormulaC18H19ClFN3O3S
Molecular Weight411.89 g/mol
Exact Mass411.08
IUPAC Name—
SMILESO=[S+]1([O-])NCC2(CCCN(Cc3c(F)cccc3Cl)C2)Oc2ncccc21
InChIInChI=1S/C18H19ClFN3O3S/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)
InChIKeyWNBFRDJUUQLJOQ-UHFFFAOYSA-N
XLogP2.79
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 52.79
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

CID 134791107
CID 134791107
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 134788006
CID 134788006
CID 134788052
CID 134788052
CID 134788160
CID 134788160
CID 134788241
CID 134788241
CID 134789875
CID 134789875
CID 134790209
CID 134790209
CID 134790438
CID 134790438

Frequently Asked Questions

What is the IUPAC name of CID 134790888?
The IUPAC name of CID 134790888 (CID 134790888) is not available.
What is the SMILES notation for CID 134790888?
The canonical SMILES for CID 134790888 is O=[S+]1([O-])NCC2(CCCN(Cc3c(F)cccc3Cl)C2)Oc2ncccc21.
What is the InChIKey of CID 134790888?
The InChIKey is WNBFRDJUUQLJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O3S/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 134790888?
CID 134790888 has a molecular weight of 411.89 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134790888 is sourced from PubChem (CID 134790888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).