CID 134799301

C24H25ClN2O2S — CID 134799301

IUPAC—
SMILESCc1ccc(-c2ccccc2CN2CCN([S+](=O)([O-])c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C24H25ClN2O2S/c1-19-11-12-20(17-24(19)25)23-10-6-5-7-21(23)18-26-13-15-27(16-14-26)30(28,29)22-8-3-2-4-9-22/h2-12,17H,13-16,18H2,1H3
InChIKeyWFBAMCMMARJMOV-UHFFFAOYSA-N
MW441.00 g/mol
LogP5.04
Rot. Bonds5

About CID 134799301

CID 134799301 (PubChem CID 134799301) has the molecular formula C24H25ClN2O2S and a molecular weight of 441.00 g/mol.

Molecular Properties

Compound NameCID 134799301
PubChem CID134799301
Molecular FormulaC24H25ClN2O2S
Molecular Weight441.00 g/mol
Exact Mass440.13
IUPAC Name—
SMILESCc1ccc(-c2ccccc2CN2CCN([S+](=O)([O-])c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C24H25ClN2O2S/c1-19-11-12-20(17-24(19)25)23-10-6-5-7-21(23)18-26-13-15-27(16-14-26)30(28,29)22-8-3-2-4-9-22/h2-12,17H,13-16,18H2,1H3
InChIKeyWFBAMCMMARJMOV-UHFFFAOYSA-N
XLogP5.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.00
LogP ≤ 55.04
H-Bond Donors ≤ 50
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 134799301?
The IUPAC name of CID 134799301 (CID 134799301) is not available.
What is the SMILES notation for CID 134799301?
The canonical SMILES for CID 134799301 is Cc1ccc(-c2ccccc2CN2CCN([S+](=O)([O-])c3ccccc3)CC2)cc1Cl.
What is the InChIKey of CID 134799301?
The InChIKey is WFBAMCMMARJMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O2S/c1-19-11-12-20(17-24(19)25)23-10-6-5-7-21(23)18-26-13-15-27(16-14-26)30(28,29)22-8-3-2-4-9-22/h2-12,17H,13-16,18H2,1H3.
What are the key properties of CID 134799301?
CID 134799301 has a molecular weight of 441.00 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134799301 is sourced from PubChem (CID 134799301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).