CID 70701408

C23H25ClN4O3S — CID 70701408

IUPAC—
SMILESO=[S+]([O-])(Nc1ccc(N2CCNCC2)cc1)c1ccc(NCc2cccc(Cl)c2O)cc1
InChIInChI=1S/C23H25ClN4O3S/c24-22-3-1-2-17(23(22)29)16-26-18-6-10-21(11-7-18)32(30,31)27-19-4-8-20(9-5-19)28-14-12-25-13-15-28/h1-11,25H,12-16H2,(H3-,26,27,29,30,31)
InChIKeyLUDIPABGMWTPRC-UHFFFAOYSA-N
MW473.00 g/mol
LogP4.08
Rot. Bonds7

About CID 70701408

CID 70701408 (PubChem CID 70701408) has the molecular formula C23H25ClN4O3S and a molecular weight of 473.00 g/mol.

Molecular Properties

Compound NameCID 70701408
PubChem CID70701408
Molecular FormulaC23H25ClN4O3S
Molecular Weight473.00 g/mol
Exact Mass472.13
IUPAC Name—
SMILESO=[S+]([O-])(Nc1ccc(N2CCNCC2)cc1)c1ccc(NCc2cccc(Cl)c2O)cc1
InChIInChI=1S/C23H25ClN4O3S/c24-22-3-1-2-17(23(22)29)16-26-18-6-10-21(11-7-18)32(30,31)27-19-4-8-20(9-5-19)28-14-12-25-13-15-28/h1-11,25H,12-16H2,(H3-,26,27,29,30,31)
InChIKeyLUDIPABGMWTPRC-UHFFFAOYSA-N
XLogP4.08
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.00
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 70701408?
The IUPAC name of CID 70701408 (CID 70701408) is not available.
What is the SMILES notation for CID 70701408?
The canonical SMILES for CID 70701408 is O=[S+]([O-])(Nc1ccc(N2CCNCC2)cc1)c1ccc(NCc2cccc(Cl)c2O)cc1.
What is the InChIKey of CID 70701408?
The InChIKey is LUDIPABGMWTPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3S/c24-22-3-1-2-17(23(22)29)16-26-18-6-10-21(11-7-18)32(30,31)27-19-4-8-20(9-5-19)28-14-12-25-13-15-28/h1-11,25H,12-16H2,(H3-,26,27,29,30,31).
What are the key properties of CID 70701408?
CID 70701408 has a molecular weight of 473.00 g/mol, XLogP of 4.08, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70701408 is sourced from PubChem (CID 70701408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).