CID 134798891

C23H24F3N5O3S — CID 134798891

IUPAC—
SMILESO=C(C1CCCN([S+](=O)([O-])c2cccc(C(F)(F)F)c2)C1)N1CCC(c2nc3ncccc3[nH]2)C1
InChIInChI=1S/C23H24F3N5O3S/c24-23(25,26)17-5-1-6-18(12-17)35(33,34)31-10-3-4-16(14-31)22(32)30-11-8-15(13-30)20-28-19-7-2-9-27-21(19)29-20/h1-2,5-7,9,12,15-16H,3-4,8,10-11,13-14H2,(H-,27,28,29,33,34)
InChIKeyXSXPSUWFNVHUIH-UHFFFAOYSA-N
MW507.54 g/mol
LogP3.61
Rot. Bonds4

About CID 134798891

CID 134798891 (PubChem CID 134798891) has the molecular formula C23H24F3N5O3S and a molecular weight of 507.54 g/mol.

Molecular Properties

Compound NameCID 134798891
PubChem CID134798891
Molecular FormulaC23H24F3N5O3S
Molecular Weight507.54 g/mol
Exact Mass507.16
IUPAC Name—
SMILESO=C(C1CCCN([S+](=O)([O-])c2cccc(C(F)(F)F)c2)C1)N1CCC(c2nc3ncccc3[nH]2)C1
InChIInChI=1S/C23H24F3N5O3S/c24-23(25,26)17-5-1-6-18(12-17)35(33,34)31-10-3-4-16(14-31)22(32)30-11-8-15(13-30)20-28-19-7-2-9-27-21(19)29-20/h1-2,5-7,9,12,15-16H,3-4,8,10-11,13-14H2,(H-,27,28,29,33,34)
InChIKeyXSXPSUWFNVHUIH-UHFFFAOYSA-N
XLogP3.61
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134798891?
The IUPAC name of CID 134798891 (CID 134798891) is not available.
What is the SMILES notation for CID 134798891?
The canonical SMILES for CID 134798891 is O=C(C1CCCN([S+](=O)([O-])c2cccc(C(F)(F)F)c2)C1)N1CCC(c2nc3ncccc3[nH]2)C1.
What is the InChIKey of CID 134798891?
The InChIKey is XSXPSUWFNVHUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3S/c24-23(25,26)17-5-1-6-18(12-17)35(33,34)31-10-3-4-16(14-31)22(32)30-11-8-15(13-30)20-28-19-7-2-9-27-21(19)29-20/h1-2,5-7,9,12,15-16H,3-4,8,10-11,13-14H2,(H-,27,28,29,33,34).
What are the key properties of CID 134798891?
CID 134798891 has a molecular weight of 507.54 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134798891 is sourced from PubChem (CID 134798891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).