CID 70701420

C24H26ClN3O3S — CID 70701420

IUPAC—
SMILESO=[S+]([O-])(Nc1ccc(C2CCNCC2)cc1)c1ccc(NCc2ccc(Cl)cc2O)cc1
InChIInChI=1S/C24H26ClN3O3S/c25-20-4-1-19(24(29)15-20)16-27-21-7-9-23(10-8-21)32(30,31)28-22-5-2-17(3-6-22)18-11-13-26-14-12-18/h1-10,15,18,26H,11-14,16H2,(H3-,27,28,29,30,31)
InChIKeySACMHJNRABICPA-UHFFFAOYSA-N
MW472.01 g/mol
LogP5.14
Rot. Bonds7

About CID 70701420

CID 70701420 (PubChem CID 70701420) has the molecular formula C24H26ClN3O3S and a molecular weight of 472.01 g/mol.

Molecular Properties

Compound NameCID 70701420
PubChem CID70701420
Molecular FormulaC24H26ClN3O3S
Molecular Weight472.01 g/mol
Exact Mass471.14
IUPAC Name—
SMILESO=[S+]([O-])(Nc1ccc(C2CCNCC2)cc1)c1ccc(NCc2ccc(Cl)cc2O)cc1
InChIInChI=1S/C24H26ClN3O3S/c25-20-4-1-19(24(29)15-20)16-27-21-7-9-23(10-8-21)32(30,31)28-22-5-2-17(3-6-22)18-11-13-26-14-12-18/h1-10,15,18,26H,11-14,16H2,(H3-,27,28,29,30,31)
InChIKeySACMHJNRABICPA-UHFFFAOYSA-N
XLogP5.14
TPSA96.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.01
LogP ≤ 55.14
H-Bond Donors ≤ 54
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 70701420?
The IUPAC name of CID 70701420 (CID 70701420) is not available.
What is the SMILES notation for CID 70701420?
The canonical SMILES for CID 70701420 is O=[S+]([O-])(Nc1ccc(C2CCNCC2)cc1)c1ccc(NCc2ccc(Cl)cc2O)cc1.
What is the InChIKey of CID 70701420?
The InChIKey is SACMHJNRABICPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O3S/c25-20-4-1-19(24(29)15-20)16-27-21-7-9-23(10-8-21)32(30,31)28-22-5-2-17(3-6-22)18-11-13-26-14-12-18/h1-10,15,18,26H,11-14,16H2,(H3-,27,28,29,30,31).
What are the key properties of CID 70701420?
CID 70701420 has a molecular weight of 472.01 g/mol, XLogP of 5.14, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70701420 is sourced from PubChem (CID 70701420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).