CID 134787333

C17H18ClN3O3S — CID 134787333

IUPAC—
SMILESO=[S+]1([O-])NCC2(CCN(Cc3ccc(Cl)cc3)C2)Oc2ccncc21
InChIInChI=1S/C17H18ClN3O3S/c18-14-3-1-13(2-4-14)10-21-8-6-17(12-21)11-20-25(22,23)16-9-19-7-5-15(16)24-17/h1-5,7,9H,6,8,10-12H2,(H-,20,22,23)
InChIKeyWNOKBMWDLCNXEM-UHFFFAOYSA-N
MW379.87 g/mol
LogP2.27
Rot. Bonds2

About CID 134787333

CID 134787333 (PubChem CID 134787333) has the molecular formula C17H18ClN3O3S and a molecular weight of 379.87 g/mol.

Molecular Properties

Compound NameCID 134787333
PubChem CID134787333
Molecular FormulaC17H18ClN3O3S
Molecular Weight379.87 g/mol
Exact Mass379.08
IUPAC Name—
SMILESO=[S+]1([O-])NCC2(CCN(Cc3ccc(Cl)cc3)C2)Oc2ccncc21
InChIInChI=1S/C17H18ClN3O3S/c18-14-3-1-13(2-4-14)10-21-8-6-17(12-21)11-20-25(22,23)16-9-19-7-5-15(16)24-17/h1-5,7,9H,6,8,10-12H2,(H-,20,22,23)
InChIKeyWNOKBMWDLCNXEM-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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Frequently Asked Questions

What is the IUPAC name of CID 134787333?
The IUPAC name of CID 134787333 (CID 134787333) is not available.
What is the SMILES notation for CID 134787333?
The canonical SMILES for CID 134787333 is O=[S+]1([O-])NCC2(CCN(Cc3ccc(Cl)cc3)C2)Oc2ccncc21.
What is the InChIKey of CID 134787333?
The InChIKey is WNOKBMWDLCNXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3S/c18-14-3-1-13(2-4-14)10-21-8-6-17(12-21)11-20-25(22,23)16-9-19-7-5-15(16)24-17/h1-5,7,9H,6,8,10-12H2,(H-,20,22,23).
What are the key properties of CID 134787333?
CID 134787333 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 134787333 is sourced from PubChem (CID 134787333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).