CID 134797689

C25H27ClN2O2S — CID 134797689

IUPAC—
SMILESCc1ccc(-c2cccc(CN3CCCC(N[S+](=O)([O-])c4ccccc4)C3)c2)cc1Cl
InChIInChI=1S/C25H27ClN2O2S/c1-19-12-13-22(16-25(19)26)21-8-5-7-20(15-21)17-28-14-6-9-23(18-28)27-31(29,30)24-10-3-2-4-11-24/h2-5,7-8,10-13,15-16,23H,6,9,14,17-18H2,1H3,(H-,27,29,30)
InChIKeyKHXWBSNIBOXPGN-UHFFFAOYSA-N
MW455.02 g/mol
LogP5.47
Rot. Bonds6

About CID 134797689

CID 134797689 (PubChem CID 134797689) has the molecular formula C25H27ClN2O2S and a molecular weight of 455.02 g/mol.

Molecular Properties

Compound NameCID 134797689
PubChem CID134797689
Molecular FormulaC25H27ClN2O2S
Molecular Weight455.02 g/mol
Exact Mass454.15
IUPAC Name—
SMILESCc1ccc(-c2cccc(CN3CCCC(N[S+](=O)([O-])c4ccccc4)C3)c2)cc1Cl
InChIInChI=1S/C25H27ClN2O2S/c1-19-12-13-22(16-25(19)26)21-8-5-7-20(15-21)17-28-14-6-9-23(18-28)27-31(29,30)24-10-3-2-4-11-24/h2-5,7-8,10-13,15-16,23H,6,9,14,17-18H2,1H3,(H-,27,29,30)
InChIKeyKHXWBSNIBOXPGN-UHFFFAOYSA-N
XLogP5.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.02
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 134797689?
The IUPAC name of CID 134797689 (CID 134797689) is not available.
What is the SMILES notation for CID 134797689?
The canonical SMILES for CID 134797689 is Cc1ccc(-c2cccc(CN3CCCC(N[S+](=O)([O-])c4ccccc4)C3)c2)cc1Cl.
What is the InChIKey of CID 134797689?
The InChIKey is KHXWBSNIBOXPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O2S/c1-19-12-13-22(16-25(19)26)21-8-5-7-20(15-21)17-28-14-6-9-23(18-28)27-31(29,30)24-10-3-2-4-11-24/h2-5,7-8,10-13,15-16,23H,6,9,14,17-18H2,1H3,(H-,27,29,30).
What are the key properties of CID 134797689?
CID 134797689 has a molecular weight of 455.02 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134797689 is sourced from PubChem (CID 134797689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).