CID 70701405

C22H18ClN3O3S — CID 70701405

IUPAC—
SMILESO=[S+]([O-])(Nc1cnc2ccccc2c1)c1ccc(NCc2ccc(Cl)cc2O)cc1
InChIInChI=1S/C22H18ClN3O3S/c23-17-6-5-16(22(27)12-17)13-24-18-7-9-20(10-8-18)30(28,29)26-19-11-15-3-1-2-4-21(15)25-14-19/h1-12,14H,13H2,(H3-,24,26,27,28,29)
InChIKeyRXFLASGAQWZVFM-UHFFFAOYSA-N
MW439.92 g/mol
LogP5.22
Rot. Bonds6

About CID 70701405

CID 70701405 (PubChem CID 70701405) has the molecular formula C22H18ClN3O3S and a molecular weight of 439.92 g/mol.

Molecular Properties

Compound NameCID 70701405
PubChem CID70701405
Molecular FormulaC22H18ClN3O3S
Molecular Weight439.92 g/mol
Exact Mass439.08
IUPAC Name—
SMILESO=[S+]([O-])(Nc1cnc2ccccc2c1)c1ccc(NCc2ccc(Cl)cc2O)cc1
InChIInChI=1S/C22H18ClN3O3S/c23-17-6-5-16(22(27)12-17)13-24-18-7-9-20(10-8-18)30(28,29)26-19-11-15-3-1-2-4-21(15)25-14-19/h1-12,14H,13H2,(H3-,24,26,27,28,29)
InChIKeyRXFLASGAQWZVFM-UHFFFAOYSA-N
XLogP5.22
TPSA97.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.92
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 70701405?
The IUPAC name of CID 70701405 (CID 70701405) is not available.
What is the SMILES notation for CID 70701405?
The canonical SMILES for CID 70701405 is O=[S+]([O-])(Nc1cnc2ccccc2c1)c1ccc(NCc2ccc(Cl)cc2O)cc1.
What is the InChIKey of CID 70701405?
The InChIKey is RXFLASGAQWZVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3S/c23-17-6-5-16(22(27)12-17)13-24-18-7-9-20(10-8-18)30(28,29)26-19-11-15-3-1-2-4-21(15)25-14-19/h1-12,14H,13H2,(H3-,24,26,27,28,29).
What are the key properties of CID 70701405?
CID 70701405 has a molecular weight of 439.92 g/mol, XLogP of 5.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70701405 is sourced from PubChem (CID 70701405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).