CID 134789858

C20H22N2O4S — CID 134789858

IUPAC—
SMILESCOc1cccc([S+](=O)([O-])N2CCCC3(CC(c4ccccc4)=NO3)C2)c1
InChIInChI=1S/C20H22N2O4S/c1-25-17-9-5-10-18(13-17)27(23,24)22-12-6-11-20(15-22)14-19(21-26-20)16-7-3-2-4-8-16/h2-5,7-10,13H,6,11-12,14-15H2,1H3
InChIKeyHMLYJHALBXDVEL-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.26
Rot. Bonds4

About CID 134789858

CID 134789858 (PubChem CID 134789858) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol.

Molecular Properties

Compound NameCID 134789858
PubChem CID134789858
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name—
SMILESCOc1cccc([S+](=O)([O-])N2CCCC3(CC(c4ccccc4)=NO3)C2)c1
InChIInChI=1S/C20H22N2O4S/c1-25-17-9-5-10-18(13-17)27(23,24)22-12-6-11-20(15-22)14-19(21-26-20)16-7-3-2-4-8-16/h2-5,7-10,13H,6,11-12,14-15H2,1H3
InChIKeyHMLYJHALBXDVEL-UHFFFAOYSA-N
XLogP3.26
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.26
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 134789858?
The IUPAC name of CID 134789858 (CID 134789858) is not available.
What is the SMILES notation for CID 134789858?
The canonical SMILES for CID 134789858 is COc1cccc([S+](=O)([O-])N2CCCC3(CC(c4ccccc4)=NO3)C2)c1.
What is the InChIKey of CID 134789858?
The InChIKey is HMLYJHALBXDVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-25-17-9-5-10-18(13-17)27(23,24)22-12-6-11-20(15-22)14-19(21-26-20)16-7-3-2-4-8-16/h2-5,7-10,13H,6,11-12,14-15H2,1H3.
What are the key properties of CID 134789858?
CID 134789858 has a molecular weight of 386.47 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134789858 is sourced from PubChem (CID 134789858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).