CID 70701439

C23H19ClN2O3S — CID 70701439

IUPAC—
SMILESO=[S+]([O-])(Nc1cccc2ccccc12)c1ccc(NCc2ccc(Cl)cc2O)cc1
InChIInChI=1S/C23H19ClN2O3S/c24-18-9-8-17(23(27)14-18)15-25-19-10-12-20(13-11-19)30(28,29)26-22-7-3-5-16-4-1-2-6-21(16)22/h1-14H,15H2,(H3-,25,26,27,28,29)
InChIKeyHYWHYFCQFHMUQK-UHFFFAOYSA-N
MW438.94 g/mol
LogP5.83
Rot. Bonds6

About CID 70701439

CID 70701439 (PubChem CID 70701439) has the molecular formula C23H19ClN2O3S and a molecular weight of 438.94 g/mol.

Molecular Properties

Compound NameCID 70701439
PubChem CID70701439
Molecular FormulaC23H19ClN2O3S
Molecular Weight438.94 g/mol
Exact Mass438.08
IUPAC Name—
SMILESO=[S+]([O-])(Nc1cccc2ccccc12)c1ccc(NCc2ccc(Cl)cc2O)cc1
InChIInChI=1S/C23H19ClN2O3S/c24-18-9-8-17(23(27)14-18)15-25-19-10-12-20(13-11-19)30(28,29)26-22-7-3-5-16-4-1-2-6-21(16)22/h1-14H,15H2,(H3-,25,26,27,28,29)
InChIKeyHYWHYFCQFHMUQK-UHFFFAOYSA-N
XLogP5.83
TPSA84.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.94
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 70701439?
The IUPAC name of CID 70701439 (CID 70701439) is not available.
What is the SMILES notation for CID 70701439?
The canonical SMILES for CID 70701439 is O=[S+]([O-])(Nc1cccc2ccccc12)c1ccc(NCc2ccc(Cl)cc2O)cc1.
What is the InChIKey of CID 70701439?
The InChIKey is HYWHYFCQFHMUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3S/c24-18-9-8-17(23(27)14-18)15-25-19-10-12-20(13-11-19)30(28,29)26-22-7-3-5-16-4-1-2-6-21(16)22/h1-14H,15H2,(H3-,25,26,27,28,29).
What are the key properties of CID 70701439?
CID 70701439 has a molecular weight of 438.94 g/mol, XLogP of 5.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70701439 is sourced from PubChem (CID 70701439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).