CID 134803468

C27H32N2O2S — CID 134803468

IUPAC—
SMILESCc1ccc([S+](=O)([O-])NC2CCCN(Cc3ccc(-c4cc(C)cc(C)c4)cc3)C2)cc1
InChIInChI=1S/C27H32N2O2S/c1-20-6-12-27(13-7-20)32(30,31)28-26-5-4-14-29(19-26)18-23-8-10-24(11-9-23)25-16-21(2)15-22(3)17-25/h6-13,15-17,26H,4-5,14,18-19H2,1-3H3,(H-,28,30,31)
InChIKeyXBNBUWZFGCTODV-UHFFFAOYSA-N
MW448.63 g/mol
LogP5.44
Rot. Bonds6

About CID 134803468

CID 134803468 (PubChem CID 134803468) has the molecular formula C27H32N2O2S and a molecular weight of 448.63 g/mol.

Molecular Properties

Compound NameCID 134803468
PubChem CID134803468
Molecular FormulaC27H32N2O2S
Molecular Weight448.63 g/mol
Exact Mass448.22
IUPAC Name—
SMILESCc1ccc([S+](=O)([O-])NC2CCCN(Cc3ccc(-c4cc(C)cc(C)c4)cc3)C2)cc1
InChIInChI=1S/C27H32N2O2S/c1-20-6-12-27(13-7-20)32(30,31)28-26-5-4-14-29(19-26)18-23-8-10-24(11-9-23)25-16-21(2)15-22(3)17-25/h6-13,15-17,26H,4-5,14,18-19H2,1-3H3,(H-,28,30,31)
InChIKeyXBNBUWZFGCTODV-UHFFFAOYSA-N
XLogP5.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.63
LogP ≤ 55.44
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 134803468?
The IUPAC name of CID 134803468 (CID 134803468) is not available.
What is the SMILES notation for CID 134803468?
The canonical SMILES for CID 134803468 is Cc1ccc([S+](=O)([O-])NC2CCCN(Cc3ccc(-c4cc(C)cc(C)c4)cc3)C2)cc1.
What is the InChIKey of CID 134803468?
The InChIKey is XBNBUWZFGCTODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2S/c1-20-6-12-27(13-7-20)32(30,31)28-26-5-4-14-29(19-26)18-23-8-10-24(11-9-23)25-16-21(2)15-22(3)17-25/h6-13,15-17,26H,4-5,14,18-19H2,1-3H3,(H-,28,30,31).
What are the key properties of CID 134803468?
CID 134803468 has a molecular weight of 448.63 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134803468 is sourced from PubChem (CID 134803468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).