CID 134798978

C25H27ClN2O2S — CID 134798978

IUPAC—
SMILESCc1ccc([S+](=O)([O-])N2CCN(Cc3ccccc3-c3ccc(C)c(Cl)c3)CC2)cc1
InChIInChI=1S/C25H27ClN2O2S/c1-19-7-11-23(12-8-19)31(29,30)28-15-13-27(14-16-28)18-22-5-3-4-6-24(22)21-10-9-20(2)25(26)17-21/h3-12,17H,13-16,18H2,1-2H3
InChIKeyNVEAPOSPYJIADN-UHFFFAOYSA-N
MW455.02 g/mol
LogP5.35
Rot. Bonds5

About CID 134798978

CID 134798978 (PubChem CID 134798978) has the molecular formula C25H27ClN2O2S and a molecular weight of 455.02 g/mol.

Molecular Properties

Compound NameCID 134798978
PubChem CID134798978
Molecular FormulaC25H27ClN2O2S
Molecular Weight455.02 g/mol
Exact Mass454.15
IUPAC Name—
SMILESCc1ccc([S+](=O)([O-])N2CCN(Cc3ccccc3-c3ccc(C)c(Cl)c3)CC2)cc1
InChIInChI=1S/C25H27ClN2O2S/c1-19-7-11-23(12-8-19)31(29,30)28-15-13-27(14-16-28)18-22-5-3-4-6-24(22)21-10-9-20(2)25(26)17-21/h3-12,17H,13-16,18H2,1-2H3
InChIKeyNVEAPOSPYJIADN-UHFFFAOYSA-N
XLogP5.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.02
LogP ≤ 55.35
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 134798978?
The IUPAC name of CID 134798978 (CID 134798978) is not available.
What is the SMILES notation for CID 134798978?
The canonical SMILES for CID 134798978 is Cc1ccc([S+](=O)([O-])N2CCN(Cc3ccccc3-c3ccc(C)c(Cl)c3)CC2)cc1.
What is the InChIKey of CID 134798978?
The InChIKey is NVEAPOSPYJIADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O2S/c1-19-7-11-23(12-8-19)31(29,30)28-15-13-27(14-16-28)18-22-5-3-4-6-24(22)21-10-9-20(2)25(26)17-21/h3-12,17H,13-16,18H2,1-2H3.
What are the key properties of CID 134798978?
CID 134798978 has a molecular weight of 455.02 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134798978 is sourced from PubChem (CID 134798978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).