CID 70701410

C24H26BrN3O3S — CID 70701410

IUPAC—
SMILESO=[S+]([O-])(Nc1ccc(C2CCNCC2)cc1)c1ccc(NCc2ccc(Br)cc2O)cc1
InChIInChI=1S/C24H26BrN3O3S/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)
InChIKeyYEZCPPZVXKPMLW-UHFFFAOYSA-N
MW516.46 g/mol
LogP5.25
Rot. Bonds7

About CID 70701410

CID 70701410 (PubChem CID 70701410) has the molecular formula C24H26BrN3O3S and a molecular weight of 516.46 g/mol.

Molecular Properties

Compound NameCID 70701410
PubChem CID70701410
Molecular FormulaC24H26BrN3O3S
Molecular Weight516.46 g/mol
Exact Mass515.09
IUPAC Name—
SMILESO=[S+]([O-])(Nc1ccc(C2CCNCC2)cc1)c1ccc(NCc2ccc(Br)cc2O)cc1
InChIInChI=1S/C24H26BrN3O3S/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)
InChIKeyYEZCPPZVXKPMLW-UHFFFAOYSA-N
XLogP5.25
TPSA96.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.46
LogP ≤ 55.25
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 70701410?
The IUPAC name of CID 70701410 (CID 70701410) is not available.
What is the SMILES notation for CID 70701410?
The canonical SMILES for CID 70701410 is O=[S+]([O-])(Nc1ccc(C2CCNCC2)cc1)c1ccc(NCc2ccc(Br)cc2O)cc1.
What is the InChIKey of CID 70701410?
The InChIKey is YEZCPPZVXKPMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O3S/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 70701410?
CID 70701410 has a molecular weight of 516.46 g/mol, XLogP of 5.25, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70701410 is sourced from PubChem (CID 70701410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).