CID 134787241

C17H18ClN3O3S — CID 134787241

IUPAC—
SMILESO=[S+]1([O-])NC2(CCN(Cc3ccc(Cl)cc3)C2)COc2ncccc21
InChIInChI=1S/C17H18ClN3O3S/c18-14-5-3-13(4-6-14)10-21-9-7-17(11-21)12-24-16-15(2-1-8-19-16)25(22,23)20-17/h1-6,8H,7,9-12H2,(H-,20,22,23)
InChIKeyNASQHLHJUHKHFC-UHFFFAOYSA-N
MW379.87 g/mol
LogP2.27
Rot. Bonds2

About CID 134787241

CID 134787241 (PubChem CID 134787241) has the molecular formula C17H18ClN3O3S and a molecular weight of 379.87 g/mol.

Molecular Properties

Compound NameCID 134787241
PubChem CID134787241
Molecular FormulaC17H18ClN3O3S
Molecular Weight379.87 g/mol
Exact Mass379.08
IUPAC Name—
SMILESO=[S+]1([O-])NC2(CCN(Cc3ccc(Cl)cc3)C2)COc2ncccc21
InChIInChI=1S/C17H18ClN3O3S/c18-14-5-3-13(4-6-14)10-21-9-7-17(11-21)12-24-16-15(2-1-8-19-16)25(22,23)20-17/h1-6,8H,7,9-12H2,(H-,20,22,23)
InChIKeyNASQHLHJUHKHFC-UHFFFAOYSA-N
XLogP2.27
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 52.27
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 134790328
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CID 134786575
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CID 134787681

Frequently Asked Questions

What is the IUPAC name of CID 134787241?
The IUPAC name of CID 134787241 (CID 134787241) is not available.
What is the SMILES notation for CID 134787241?
The canonical SMILES for CID 134787241 is O=[S+]1([O-])NC2(CCN(Cc3ccc(Cl)cc3)C2)COc2ncccc21.
What is the InChIKey of CID 134787241?
The InChIKey is NASQHLHJUHKHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3S/c18-14-5-3-13(4-6-14)10-21-9-7-17(11-21)12-24-16-15(2-1-8-19-16)25(22,23)20-17/h1-6,8H,7,9-12H2,(H-,20,22,23).
What are the key properties of CID 134787241?
CID 134787241 has a molecular weight of 379.87 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134787241 is sourced from PubChem (CID 134787241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).