CID 172952274

C24H28ClF3N2O3S — CID 172952274

IUPAC—
SMILESCCC/C(=N\OCc1ccc(C2CCCCC2)cc1)c1cc(Cl)ccc1C(F)(F)F.N=S(=O)=O
InChIInChI=1S/C24H27ClF3NO.HNO2S/c1-2-6-23(21-15-20(25)13-14-22(21)24(26,27)28)29-30-16-17-9-11-19(12-10-17)18-7-4-3-5-8-18;1-4(2)3/h9-15,18H,2-8,16H2,1H3;1H/b29-23+;
InChIKeyVKIYBVKXRXVTJZ-BTCGTBLPSA-N
MW517.01 g/mol
LogP7.76
Rot. Bonds7

About CID 172952274

CID 172952274 (PubChem CID 172952274) has the molecular formula C24H28ClF3N2O3S and a molecular weight of 517.01 g/mol.

Molecular Properties

Compound NameCID 172952274
PubChem CID172952274
Molecular FormulaC24H28ClF3N2O3S
Molecular Weight517.01 g/mol
Exact Mass516.15
IUPAC Name—
SMILESCCC/C(=N\OCc1ccc(C2CCCCC2)cc1)c1cc(Cl)ccc1C(F)(F)F.N=S(=O)=O
InChIInChI=1S/C24H27ClF3NO.HNO2S/c1-2-6-23(21-15-20(25)13-14-22(21)24(26,27)28)29-30-16-17-9-11-19(12-10-17)18-7-4-3-5-8-18;1-4(2)3/h9-15,18H,2-8,16H2,1H3;1H/b29-23+;
InChIKeyVKIYBVKXRXVTJZ-BTCGTBLPSA-N
XLogP7.76
TPSA79.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.01
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172952274?
The IUPAC name of CID 172952274 (CID 172952274) is not available.
What is the SMILES notation for CID 172952274?
The canonical SMILES for CID 172952274 is CCC/C(=N\OCc1ccc(C2CCCCC2)cc1)c1cc(Cl)ccc1C(F)(F)F.N=S(=O)=O.
What is the InChIKey of CID 172952274?
The InChIKey is VKIYBVKXRXVTJZ-BTCGTBLPSA-N. The full InChI is InChI=1S/C24H27ClF3NO.HNO2S/c1-2-6-23(21-15-20(25)13-14-22(21)24(26,27)28)29-30-16-17-9-11-19(12-10-17)18-7-4-3-5-8-18;1-4(2)3/h9-15,18H,2-8,16H2,1H3;1H/b29-23+;.
What are the key properties of CID 172952274?
CID 172952274 has a molecular weight of 517.01 g/mol, XLogP of 7.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172952274 is sourced from PubChem (CID 172952274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).