CID 89244972

C25H22BBrN2O5S — CID 89244972

IUPAC—
SMILES[B]c1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2ccc(Oc3ccc(Br)cc3)cc2)CC1
InChIInChI=1S/C25H22BBrN2O5S/c26-18-1-10-24-17(15-18)16-33-25(30)29(24)20-11-13-28(14-12-20)35(31,32)23-8-6-22(7-9-23)34-21-4-2-19(27)3-5-21/h1-10,15,20H,11-14,16H2
InChIKeyMLTXJFIAAIBTMY-UHFFFAOYSA-N
MW553.24 g/mol
LogP4.35
Rot. Bonds5

About CID 89244972

CID 89244972 (PubChem CID 89244972) has the molecular formula C25H22BBrN2O5S and a molecular weight of 553.24 g/mol.

Molecular Properties

Compound NameCID 89244972
PubChem CID89244972
Molecular FormulaC25H22BBrN2O5S
Molecular Weight553.24 g/mol
Exact Mass552.05
IUPAC Name—
SMILES[B]c1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2ccc(Oc3ccc(Br)cc3)cc2)CC1
InChIInChI=1S/C25H22BBrN2O5S/c26-18-1-10-24-17(15-18)16-33-25(30)29(24)20-11-13-28(14-12-20)35(31,32)23-8-6-22(7-9-23)34-21-4-2-19(27)3-5-21/h1-10,15,20H,11-14,16H2
InChIKeyMLTXJFIAAIBTMY-UHFFFAOYSA-N
XLogP4.35
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.24
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89244972?
The IUPAC name of CID 89244972 (CID 89244972) is not available.
What is the SMILES notation for CID 89244972?
The canonical SMILES for CID 89244972 is [B]c1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2ccc(Oc3ccc(Br)cc3)cc2)CC1.
What is the InChIKey of CID 89244972?
The InChIKey is MLTXJFIAAIBTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BBrN2O5S/c26-18-1-10-24-17(15-18)16-33-25(30)29(24)20-11-13-28(14-12-20)35(31,32)23-8-6-22(7-9-23)34-21-4-2-19(27)3-5-21/h1-10,15,20H,11-14,16H2.
What are the key properties of CID 89244972?
CID 89244972 has a molecular weight of 553.24 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89244972 is sourced from PubChem (CID 89244972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).