CID 134793714

C22H24N4O4S — CID 134793714

IUPAC—
SMILESCOc1ccc(-c2nc(C3CC3)nc3c2CN([S+](=O)([O-])c2onc(C)c2C)CC3)cc1
InChIInChI=1S/C22H24N4O4S/c1-13-14(2)25-30-22(13)31(27,28)26-11-10-19-18(12-26)20(24-21(23-19)16-4-5-16)15-6-8-17(29-3)9-7-15/h6-9,16H,4-5,10-12H2,1-3H3
InChIKeyIKGCUJVGBUQKGH-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.60
Rot. Bonds5

About CID 134793714

CID 134793714 (PubChem CID 134793714) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol.

Molecular Properties

Compound NameCID 134793714
PubChem CID134793714
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name—
SMILESCOc1ccc(-c2nc(C3CC3)nc3c2CN([S+](=O)([O-])c2onc(C)c2C)CC3)cc1
InChIInChI=1S/C22H24N4O4S/c1-13-14(2)25-30-22(13)31(27,28)26-11-10-19-18(12-26)20(24-21(23-19)16-4-5-16)15-6-8-17(29-3)9-7-15/h6-9,16H,4-5,10-12H2,1-3H3
InChIKeyIKGCUJVGBUQKGH-UHFFFAOYSA-N
XLogP3.60
TPSA104.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.60
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 134793714?
The IUPAC name of CID 134793714 (CID 134793714) is not available.
What is the SMILES notation for CID 134793714?
The canonical SMILES for CID 134793714 is COc1ccc(-c2nc(C3CC3)nc3c2CN([S+](=O)([O-])c2onc(C)c2C)CC3)cc1.
What is the InChIKey of CID 134793714?
The InChIKey is IKGCUJVGBUQKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-13-14(2)25-30-22(13)31(27,28)26-11-10-19-18(12-26)20(24-21(23-19)16-4-5-16)15-6-8-17(29-3)9-7-15/h6-9,16H,4-5,10-12H2,1-3H3.
What are the key properties of CID 134793714?
CID 134793714 has a molecular weight of 440.53 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134793714 is sourced from PubChem (CID 134793714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).