CID 134802796

C26H30N2O2S — CID 134802796

IUPAC—
SMILESCc1cc(C)cc(-c2ccc(CN3CCCC(N[S+](=O)([O-])c4ccccc4)C3)cc2)c1
InChIInChI=1S/C26H30N2O2S/c1-20-15-21(2)17-24(16-20)23-12-10-22(11-13-23)18-28-14-6-7-25(19-28)27-31(29,30)26-8-4-3-5-9-26/h3-5,8-13,15-17,25H,6-7,14,18-19H2,1-2H3,(H-,27,29,30)
InChIKeyFBBUMNCZGMVATF-UHFFFAOYSA-N
MW434.61 g/mol
LogP5.13
Rot. Bonds6

About CID 134802796

CID 134802796 (PubChem CID 134802796) has the molecular formula C26H30N2O2S and a molecular weight of 434.61 g/mol.

Molecular Properties

Compound NameCID 134802796
PubChem CID134802796
Molecular FormulaC26H30N2O2S
Molecular Weight434.61 g/mol
Exact Mass434.20
IUPAC Name—
SMILESCc1cc(C)cc(-c2ccc(CN3CCCC(N[S+](=O)([O-])c4ccccc4)C3)cc2)c1
InChIInChI=1S/C26H30N2O2S/c1-20-15-21(2)17-24(16-20)23-12-10-22(11-13-23)18-28-14-6-7-25(19-28)27-31(29,30)26-8-4-3-5-9-26/h3-5,8-13,15-17,25H,6-7,14,18-19H2,1-2H3,(H-,27,29,30)
InChIKeyFBBUMNCZGMVATF-UHFFFAOYSA-N
XLogP5.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 134802796 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 134802796?
The IUPAC name of CID 134802796 (CID 134802796) is not available.
What is the SMILES notation for CID 134802796?
The canonical SMILES for CID 134802796 is Cc1cc(C)cc(-c2ccc(CN3CCCC(N[S+](=O)([O-])c4ccccc4)C3)cc2)c1.
What is the InChIKey of CID 134802796?
The InChIKey is FBBUMNCZGMVATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2S/c1-20-15-21(2)17-24(16-20)23-12-10-22(11-13-23)18-28-14-6-7-25(19-28)27-31(29,30)26-8-4-3-5-9-26/h3-5,8-13,15-17,25H,6-7,14,18-19H2,1-2H3,(H-,27,29,30).
What are the key properties of CID 134802796?
CID 134802796 has a molecular weight of 434.61 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134802796 is sourced from PubChem (CID 134802796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).