CID 134793184

C22H23N3O3S — CID 134793184

IUPAC—
SMILESCOc1ccc(-c2nc(C)nc3c2CN([S+](=O)([O-])c2ccc(C)cc2)CC3)cc1
InChIInChI=1S/C22H23N3O3S/c1-15-4-10-19(11-5-15)29(26,27)25-13-12-21-20(14-25)22(24-16(2)23-21)17-6-8-18(28-3)9-7-17/h4-11H,12-14H2,1-3H3
InChIKeyHDJBVLHCDABZJU-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.73
Rot. Bonds4

About CID 134793184

CID 134793184 (PubChem CID 134793184) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol.

Molecular Properties

Compound NameCID 134793184
PubChem CID134793184
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name—
SMILESCOc1ccc(-c2nc(C)nc3c2CN([S+](=O)([O-])c2ccc(C)cc2)CC3)cc1
InChIInChI=1S/C22H23N3O3S/c1-15-4-10-19(11-5-15)29(26,27)25-13-12-21-20(14-25)22(24-16(2)23-21)17-6-8-18(28-3)9-7-17/h4-11H,12-14H2,1-3H3
InChIKeyHDJBVLHCDABZJU-UHFFFAOYSA-N
XLogP3.73
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 134793184?
The IUPAC name of CID 134793184 (CID 134793184) is not available.
What is the SMILES notation for CID 134793184?
The canonical SMILES for CID 134793184 is COc1ccc(-c2nc(C)nc3c2CN([S+](=O)([O-])c2ccc(C)cc2)CC3)cc1.
What is the InChIKey of CID 134793184?
The InChIKey is HDJBVLHCDABZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-15-4-10-19(11-5-15)29(26,27)25-13-12-21-20(14-25)22(24-16(2)23-21)17-6-8-18(28-3)9-7-17/h4-11H,12-14H2,1-3H3.
What are the key properties of CID 134793184?
CID 134793184 has a molecular weight of 409.51 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134793184 is sourced from PubChem (CID 134793184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).