CID 24987745

C24H35NO6S — CID 24987745

IUPAC—
SMILESCS(=O)(=O)O.NCc1ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C23H31NO3.CH4O3S/c24-14-15-1-3-18(4-2-15)19-5-7-22(8-6-19)25-23(27-26-22)20-10-16-9-17(12-20)13-21(23)11-16;1-5(2,3)4/h1-4,16-17,19-21H,5-14,24H2;1H3,(H,2,3,4)
InChIKeyIWTHQGZHZKTQFN-UHFFFAOYSA-N
MW465.61 g/mol
LogP4.13
Rot. Bonds2

About CID 24987745

CID 24987745 (PubChem CID 24987745) has the molecular formula C24H35NO6S and a molecular weight of 465.61 g/mol.

Molecular Properties

Compound NameCID 24987745
PubChem CID24987745
Molecular FormulaC24H35NO6S
Molecular Weight465.61 g/mol
Exact Mass465.22
IUPAC Name—
SMILESCS(=O)(=O)O.NCc1ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C23H31NO3.CH4O3S/c24-14-15-1-3-18(4-2-15)19-5-7-22(8-6-19)25-23(27-26-22)20-10-16-9-17(12-20)13-21(23)11-16;1-5(2,3)4/h1-4,16-17,19-21H,5-14,24H2;1H3,(H,2,3,4)
InChIKeyIWTHQGZHZKTQFN-UHFFFAOYSA-N
XLogP4.13
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.61
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze CID 24987745 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 24987745?
The IUPAC name of CID 24987745 (CID 24987745) is not available.
What is the SMILES notation for CID 24987745?
The canonical SMILES for CID 24987745 is CS(=O)(=O)O.NCc1ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of CID 24987745?
The InChIKey is IWTHQGZHZKTQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3.CH4O3S/c24-14-15-1-3-18(4-2-15)19-5-7-22(8-6-19)25-23(27-26-22)20-10-16-9-17(12-20)13-21(23)11-16;1-5(2,3)4/h1-4,16-17,19-21H,5-14,24H2;1H3,(H,2,3,4).
What are the key properties of CID 24987745?
CID 24987745 has a molecular weight of 465.61 g/mol, XLogP of 4.13, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 24987745 is sourced from PubChem (CID 24987745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).