CID 175373939

C19H22N3O4S- — CID 175373939

IUPAC—
SMILESCOc1ccc(Cc2ccn(Cc3ccc(OC)cc3)n2)cc1.NS(=O)[O-]
InChIInChI=1S/C19H20N2O2.H3NO2S/c1-22-18-7-3-15(4-8-18)13-17-11-12-21(20-17)14-16-5-9-19(23-2)10-6-16;1-4(2)3/h3-12H,13-14H2,1-2H3;1H2,(H,2,3)/p-1
InChIKeyQFAULRIEQXLFJN-UHFFFAOYSA-M
MW388.47 g/mol
LogP2.28
Rot. Bonds6

About CID 175373939

CID 175373939 (PubChem CID 175373939) has the molecular formula C19H22N3O4S- and a molecular weight of 388.47 g/mol.

Molecular Properties

Compound NameCID 175373939
PubChem CID175373939
Molecular FormulaC19H22N3O4S-
Molecular Weight388.47 g/mol
Exact Mass388.13
IUPAC Name—
SMILESCOc1ccc(Cc2ccn(Cc3ccc(OC)cc3)n2)cc1.NS(=O)[O-]
InChIInChI=1S/C19H20N2O2.H3NO2S/c1-22-18-7-3-15(4-8-18)13-17-11-12-21(20-17)14-16-5-9-19(23-2)10-6-16;1-4(2)3/h3-12H,13-14H2,1-2H3;1H2,(H,2,3)/p-1
InChIKeyQFAULRIEQXLFJN-UHFFFAOYSA-M
XLogP2.28
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 175373939?
The IUPAC name of CID 175373939 (CID 175373939) is not available.
What is the SMILES notation for CID 175373939?
The canonical SMILES for CID 175373939 is COc1ccc(Cc2ccn(Cc3ccc(OC)cc3)n2)cc1.NS(=O)[O-].
What is the InChIKey of CID 175373939?
The InChIKey is QFAULRIEQXLFJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20N2O2.H3NO2S/c1-22-18-7-3-15(4-8-18)13-17-11-12-21(20-17)14-16-5-9-19(23-2)10-6-16;1-4(2)3/h3-12H,13-14H2,1-2H3;1H2,(H,2,3)/p-1.
What are the key properties of CID 175373939?
CID 175373939 has a molecular weight of 388.47 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175373939 is sourced from PubChem (CID 175373939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).