CID 88884945

C18H14BCl2N3O4S — CID 88884945

IUPAC—
SMILES[B]c1cnc(NS(=O)(=O)c2cccc(Cl)c2Cl)c(OCCOc2ccccc2)n1
InChIInChI=1S/C18H14BCl2N3O4S/c19-15-11-22-17(24-29(25,26)14-8-4-7-13(20)16(14)21)18(23-15)28-10-9-27-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,22,24)
InChIKeyOSKVCPAIKLTLLL-UHFFFAOYSA-N
MW450.11 g/mol
LogP2.84
Rot. Bonds8

About CID 88884945

CID 88884945 (PubChem CID 88884945) has the molecular formula C18H14BCl2N3O4S and a molecular weight of 450.11 g/mol.

Molecular Properties

Compound NameCID 88884945
PubChem CID88884945
Molecular FormulaC18H14BCl2N3O4S
Molecular Weight450.11 g/mol
Exact Mass449.02
IUPAC Name—
SMILES[B]c1cnc(NS(=O)(=O)c2cccc(Cl)c2Cl)c(OCCOc2ccccc2)n1
InChIInChI=1S/C18H14BCl2N3O4S/c19-15-11-22-17(24-29(25,26)14-8-4-7-13(20)16(14)21)18(23-15)28-10-9-27-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,22,24)
InChIKeyOSKVCPAIKLTLLL-UHFFFAOYSA-N
XLogP2.84
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.11
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 88884945?
The IUPAC name of CID 88884945 (CID 88884945) is not available.
What is the SMILES notation for CID 88884945?
The canonical SMILES for CID 88884945 is [B]c1cnc(NS(=O)(=O)c2cccc(Cl)c2Cl)c(OCCOc2ccccc2)n1.
What is the InChIKey of CID 88884945?
The InChIKey is OSKVCPAIKLTLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BCl2N3O4S/c19-15-11-22-17(24-29(25,26)14-8-4-7-13(20)16(14)21)18(23-15)28-10-9-27-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,22,24).
What are the key properties of CID 88884945?
CID 88884945 has a molecular weight of 450.11 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88884945 is sourced from PubChem (CID 88884945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).