CID 134789020

C17H19ClN2O3S2 — CID 134789020

IUPAC—
SMILESO=[S+]1([O-])NC2(CCN(Cc3ccc(Cl)s3)CC2)COc2ccccc21
InChIInChI=1S/C17H19ClN2O3S2/c18-16-6-5-13(24-16)11-20-9-7-17(8-10-20)12-23-14-3-1-2-4-15(14)25(21,22)19-17/h1-6H,7-12H2,(H-,19,21,22)
InChIKeyCFGPRJDYUWQBIP-UHFFFAOYSA-N
MW398.94 g/mol
LogP3.32
Rot. Bonds2

About CID 134789020

CID 134789020 (PubChem CID 134789020) has the molecular formula C17H19ClN2O3S2 and a molecular weight of 398.94 g/mol.

Molecular Properties

Compound NameCID 134789020
PubChem CID134789020
Molecular FormulaC17H19ClN2O3S2
Molecular Weight398.94 g/mol
Exact Mass398.05
IUPAC Name—
SMILESO=[S+]1([O-])NC2(CCN(Cc3ccc(Cl)s3)CC2)COc2ccccc21
InChIInChI=1S/C17H19ClN2O3S2/c18-16-6-5-13(24-16)11-20-9-7-17(8-10-20)12-23-14-3-1-2-4-15(14)25(21,22)19-17/h1-6H,7-12H2,(H-,19,21,22)
InChIKeyCFGPRJDYUWQBIP-UHFFFAOYSA-N
XLogP3.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 53.32
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 134789020?
The IUPAC name of CID 134789020 (CID 134789020) is not available.
What is the SMILES notation for CID 134789020?
The canonical SMILES for CID 134789020 is O=[S+]1([O-])NC2(CCN(Cc3ccc(Cl)s3)CC2)COc2ccccc21.
What is the InChIKey of CID 134789020?
The InChIKey is CFGPRJDYUWQBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3S2/c18-16-6-5-13(24-16)11-20-9-7-17(8-10-20)12-23-14-3-1-2-4-15(14)25(21,22)19-17/h1-6H,7-12H2,(H-,19,21,22).
What are the key properties of CID 134789020?
CID 134789020 has a molecular weight of 398.94 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134789020 is sourced from PubChem (CID 134789020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).