CID 134793200

C19H21N3O4S — CID 134793200

IUPAC—
SMILESCOc1ccc(C(=O)N2CCC3(CN[S+](=O)([O-])c4ccccc4N3)C2)cc1
InChIInChI=1S/C19H21N3O4S/c1-26-15-8-6-14(7-9-15)18(23)22-11-10-19(13-22)12-20-27(24,25)17-5-3-2-4-16(17)21-19/h2-9H,10-13H2,1H3,(H2-,20,21,24,25)
InChIKeyQTAJHIPBQSLMCH-UHFFFAOYSA-N
MW387.46 g/mol
LogP1.90
Rot. Bonds2

About CID 134793200

CID 134793200 (PubChem CID 134793200) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol.

Molecular Properties

Compound NameCID 134793200
PubChem CID134793200
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name—
SMILESCOc1ccc(C(=O)N2CCC3(CN[S+](=O)([O-])c4ccccc4N3)C2)cc1
InChIInChI=1S/C19H21N3O4S/c1-26-15-8-6-14(7-9-15)18(23)22-11-10-19(13-22)12-20-27(24,25)17-5-3-2-4-16(17)21-19/h2-9H,10-13H2,1H3,(H2-,20,21,24,25)
InChIKeyQTAJHIPBQSLMCH-UHFFFAOYSA-N
XLogP1.90
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.90
H-Bond Donors ≤ 52
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 134793200?
The IUPAC name of CID 134793200 (CID 134793200) is not available.
What is the SMILES notation for CID 134793200?
The canonical SMILES for CID 134793200 is COc1ccc(C(=O)N2CCC3(CN[S+](=O)([O-])c4ccccc4N3)C2)cc1.
What is the InChIKey of CID 134793200?
The InChIKey is QTAJHIPBQSLMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-26-15-8-6-14(7-9-15)18(23)22-11-10-19(13-22)12-20-27(24,25)17-5-3-2-4-16(17)21-19/h2-9H,10-13H2,1H3,(H2-,20,21,24,25).
What are the key properties of CID 134793200?
CID 134793200 has a molecular weight of 387.46 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134793200 is sourced from PubChem (CID 134793200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).