CID 134790328

C18H20ClN3O3S — CID 134790328

IUPAC—
SMILESO=[S+]1([O-])NCC2(CCCN(Cc3ccc(Cl)cc3)C2)Oc2ncccc21
InChIInChI=1S/C18H20ClN3O3S/c19-15-6-4-14(5-7-15)11-22-10-2-8-18(13-22)12-21-26(23,24)16-3-1-9-20-17(16)25-18/h1,3-7,9H,2,8,10-13H2,(H-,21,23,24)
InChIKeyNYPBFJIGZMLHLM-UHFFFAOYSA-N
MW393.90 g/mol
LogP2.66
Rot. Bonds2

About CID 134790328

CID 134790328 (PubChem CID 134790328) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol.

Molecular Properties

Compound NameCID 134790328
PubChem CID134790328
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC Name—
SMILESO=[S+]1([O-])NCC2(CCCN(Cc3ccc(Cl)cc3)C2)Oc2ncccc21
InChIInChI=1S/C18H20ClN3O3S/c19-15-6-4-14(5-7-15)11-22-10-2-8-18(13-22)12-21-26(23,24)16-3-1-9-20-17(16)25-18/h1,3-7,9H,2,8,10-13H2,(H-,21,23,24)
InChIKeyNYPBFJIGZMLHLM-UHFFFAOYSA-N
XLogP2.66
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 52.66
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 134790328?
The IUPAC name of CID 134790328 (CID 134790328) is not available.
What is the SMILES notation for CID 134790328?
The canonical SMILES for CID 134790328 is O=[S+]1([O-])NCC2(CCCN(Cc3ccc(Cl)cc3)C2)Oc2ncccc21.
What is the InChIKey of CID 134790328?
The InChIKey is NYPBFJIGZMLHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c19-15-6-4-14(5-7-15)11-22-10-2-8-18(13-22)12-21-26(23,24)16-3-1-9-20-17(16)25-18/h1,3-7,9H,2,8,10-13H2,(H-,21,23,24).
What are the key properties of CID 134790328?
CID 134790328 has a molecular weight of 393.90 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134790328 is sourced from PubChem (CID 134790328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).