CID 89055860

C25H27BClN5O2S — CID 89055860

IUPAC—
SMILES[B]c1cnn2c(NCCNS(=O)(=O)c3ccc(C(C)(C)CC)cc3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C25H27BClN5O2S/c1-4-25(2,3)17-9-11-18(12-10-17)35(33,34)30-14-13-28-23-15-22(19-7-5-6-8-21(19)27)31-24-20(26)16-29-32(23)24/h5-12,15-16,28,30H,4,13-14H2,1-3H3
InChIKeyUOCKCIZUCANCSM-UHFFFAOYSA-N
MW507.86 g/mol
LogP3.92
Rot. Bonds9

About CID 89055860

CID 89055860 (PubChem CID 89055860) has the molecular formula C25H27BClN5O2S and a molecular weight of 507.86 g/mol.

Molecular Properties

Compound NameCID 89055860
PubChem CID89055860
Molecular FormulaC25H27BClN5O2S
Molecular Weight507.86 g/mol
Exact Mass507.17
IUPAC Name—
SMILES[B]c1cnn2c(NCCNS(=O)(=O)c3ccc(C(C)(C)CC)cc3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C25H27BClN5O2S/c1-4-25(2,3)17-9-11-18(12-10-17)35(33,34)30-14-13-28-23-15-22(19-7-5-6-8-21(19)27)31-24-20(26)16-29-32(23)24/h5-12,15-16,28,30H,4,13-14H2,1-3H3
InChIKeyUOCKCIZUCANCSM-UHFFFAOYSA-N
XLogP3.92
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.86
LogP ≤ 53.92
H-Bond Donors ≤ 52
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 89055860?
The IUPAC name of CID 89055860 (CID 89055860) is not available.
What is the SMILES notation for CID 89055860?
The canonical SMILES for CID 89055860 is [B]c1cnn2c(NCCNS(=O)(=O)c3ccc(C(C)(C)CC)cc3)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 89055860?
The InChIKey is UOCKCIZUCANCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BClN5O2S/c1-4-25(2,3)17-9-11-18(12-10-17)35(33,34)30-14-13-28-23-15-22(19-7-5-6-8-21(19)27)31-24-20(26)16-29-32(23)24/h5-12,15-16,28,30H,4,13-14H2,1-3H3.
What are the key properties of CID 89055860?
CID 89055860 has a molecular weight of 507.86 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89055860 is sourced from PubChem (CID 89055860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).