CID 89055962

C24H27BClN5O4S — CID 89055962

IUPAC—
SMILES[B]c1cnn2c(NCCCCNS(=O)(=O)C3C=CC(OC)=C(OC)C3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C24H27BClN5O4S/c1-34-21-10-9-16(13-22(21)35-2)36(32,33)29-12-6-5-11-27-23-14-20(17-7-3-4-8-19(17)26)30-24-18(25)15-28-31(23)24/h3-4,7-10,14-16,27,29H,5-6,11-13H2,1-2H3
InChIKeyPQYHIERTIFYRIZ-UHFFFAOYSA-N
MW527.84 g/mol
LogP2.79
Rot. Bonds11

About CID 89055962

CID 89055962 (PubChem CID 89055962) has the molecular formula C24H27BClN5O4S and a molecular weight of 527.84 g/mol.

Molecular Properties

Compound NameCID 89055962
PubChem CID89055962
Molecular FormulaC24H27BClN5O4S
Molecular Weight527.84 g/mol
Exact Mass527.16
IUPAC Name—
SMILES[B]c1cnn2c(NCCCCNS(=O)(=O)C3C=CC(OC)=C(OC)C3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C24H27BClN5O4S/c1-34-21-10-9-16(13-22(21)35-2)36(32,33)29-12-6-5-11-27-23-14-20(17-7-3-4-8-19(17)26)30-24-18(25)15-28-31(23)24/h3-4,7-10,14-16,27,29H,5-6,11-13H2,1-2H3
InChIKeyPQYHIERTIFYRIZ-UHFFFAOYSA-N
XLogP2.79
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.84
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 89055813
CID 89055813
CID 89297950
CID 89297950
CID 88986614
CID 88986614
CID 89365760
CID 89365760
CID 89055853
CID 89055853
CID 89055645
CID 89055645
CID 89055268
CID 89055268
CID 89055430
CID 89055430
CID 89055906
CID 89055906
CID 89055654
CID 89055654
CID 89055860
CID 89055860
CID 89055374
CID 89055374

Frequently Asked Questions

What is the IUPAC name of CID 89055962?
The IUPAC name of CID 89055962 (CID 89055962) is not available.
What is the SMILES notation for CID 89055962?
The canonical SMILES for CID 89055962 is [B]c1cnn2c(NCCCCNS(=O)(=O)C3C=CC(OC)=C(OC)C3)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 89055962?
The InChIKey is PQYHIERTIFYRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BClN5O4S/c1-34-21-10-9-16(13-22(21)35-2)36(32,33)29-12-6-5-11-27-23-14-20(17-7-3-4-8-19(17)26)30-24-18(25)15-28-31(23)24/h3-4,7-10,14-16,27,29H,5-6,11-13H2,1-2H3.
What are the key properties of CID 89055962?
CID 89055962 has a molecular weight of 527.84 g/mol, XLogP of 2.79, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89055962 is sourced from PubChem (CID 89055962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).