CID 134794101

C22H26N4O4S — CID 134794101

IUPAC—
SMILESCOc1ccc(-c2nc(C(C)C)nc3c2CN([S+](=O)([O-])c2c(C)noc2C)CC3)cc1
InChIInChI=1S/C22H26N4O4S/c1-13(2)22-23-19-10-11-26(31(27,28)21-14(3)25-30-15(21)4)12-18(19)20(24-22)16-6-8-17(29-5)9-7-16/h6-9,13H,10-12H2,1-5H3
InChIKeyADLKEWZAMFXNJW-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.84
Rot. Bonds5

About CID 134794101

CID 134794101 (PubChem CID 134794101) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol.

Molecular Properties

Compound NameCID 134794101
PubChem CID134794101
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name—
SMILESCOc1ccc(-c2nc(C(C)C)nc3c2CN([S+](=O)([O-])c2c(C)noc2C)CC3)cc1
InChIInChI=1S/C22H26N4O4S/c1-13(2)22-23-19-10-11-26(31(27,28)21-14(3)25-30-15(21)4)12-18(19)20(24-22)16-6-8-17(29-5)9-7-16/h6-9,13H,10-12H2,1-5H3
InChIKeyADLKEWZAMFXNJW-UHFFFAOYSA-N
XLogP3.84
TPSA104.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 134794101?
The IUPAC name of CID 134794101 (CID 134794101) is not available.
What is the SMILES notation for CID 134794101?
The canonical SMILES for CID 134794101 is COc1ccc(-c2nc(C(C)C)nc3c2CN([S+](=O)([O-])c2c(C)noc2C)CC3)cc1.
What is the InChIKey of CID 134794101?
The InChIKey is ADLKEWZAMFXNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-13(2)22-23-19-10-11-26(31(27,28)21-14(3)25-30-15(21)4)12-18(19)20(24-22)16-6-8-17(29-5)9-7-16/h6-9,13H,10-12H2,1-5H3.
What are the key properties of CID 134794101?
CID 134794101 has a molecular weight of 442.54 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134794101 is sourced from PubChem (CID 134794101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).