CID 167493769

C22H24N2O5S — CID 167493769

IUPAC—
SMILESCS(=O)(=O)Nc1ccc2c(c1)C1(CCC3(CC3)CC1)CN2C(=O)c1ccc(C=O)o1
InChIInChI=1S/C22H24N2O5S/c1-30(27,28)23-15-2-4-18-17(12-15)22(10-8-21(6-7-21)9-11-22)14-24(18)20(26)19-5-3-16(13-25)29-19/h2-5,12-13,23H,6-11,14H2,1H3
InChIKeyCTSSNKJRAOOYQD-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.72
Rot. Bonds4

About CID 167493769

CID 167493769 (PubChem CID 167493769) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol.

Molecular Properties

Compound NameCID 167493769
PubChem CID167493769
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name—
SMILESCS(=O)(=O)Nc1ccc2c(c1)C1(CCC3(CC3)CC1)CN2C(=O)c1ccc(C=O)o1
InChIInChI=1S/C22H24N2O5S/c1-30(27,28)23-15-2-4-18-17(12-15)22(10-8-21(6-7-21)9-11-22)14-24(18)20(26)19-5-3-16(13-25)29-19/h2-5,12-13,23H,6-11,14H2,1H3
InChIKeyCTSSNKJRAOOYQD-UHFFFAOYSA-N
XLogP3.72
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167493769?
The IUPAC name of CID 167493769 (CID 167493769) is not available.
What is the SMILES notation for CID 167493769?
The canonical SMILES for CID 167493769 is CS(=O)(=O)Nc1ccc2c(c1)C1(CCC3(CC3)CC1)CN2C(=O)c1ccc(C=O)o1.
What is the InChIKey of CID 167493769?
The InChIKey is CTSSNKJRAOOYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-30(27,28)23-15-2-4-18-17(12-15)22(10-8-21(6-7-21)9-11-22)14-24(18)20(26)19-5-3-16(13-25)29-19/h2-5,12-13,23H,6-11,14H2,1H3.
What are the key properties of CID 167493769?
CID 167493769 has a molecular weight of 428.51 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167493769 is sourced from PubChem (CID 167493769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).