CID 70701417

C25H21ClN2O3S — CID 70701417

IUPAC—
SMILESO=[S+]([O-])(Nc1ccc(-c2ccccc2)cc1)c1ccc(NCc2ccc(Cl)cc2O)cc1
InChIInChI=1S/C25H21ClN2O3S/c26-21-9-6-20(25(29)16-21)17-27-22-12-14-24(15-13-22)32(30,31)28-23-10-7-19(8-11-23)18-4-2-1-3-5-18/h1-16H,17H2,(H3-,27,28,29,30,31)
InChIKeyYDTBIHVZZFEARA-UHFFFAOYSA-N
MW464.97 g/mol
LogP6.34
Rot. Bonds7

About CID 70701417

CID 70701417 (PubChem CID 70701417) has the molecular formula C25H21ClN2O3S and a molecular weight of 464.97 g/mol.

Molecular Properties

Compound NameCID 70701417
PubChem CID70701417
Molecular FormulaC25H21ClN2O3S
Molecular Weight464.97 g/mol
Exact Mass464.10
IUPAC Name—
SMILESO=[S+]([O-])(Nc1ccc(-c2ccccc2)cc1)c1ccc(NCc2ccc(Cl)cc2O)cc1
InChIInChI=1S/C25H21ClN2O3S/c26-21-9-6-20(25(29)16-21)17-27-22-12-14-24(15-13-22)32(30,31)28-23-10-7-19(8-11-23)18-4-2-1-3-5-18/h1-16H,17H2,(H3-,27,28,29,30,31)
InChIKeyYDTBIHVZZFEARA-UHFFFAOYSA-N
XLogP6.34
TPSA84.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.97
LogP ≤ 56.34
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 70701417?
The IUPAC name of CID 70701417 (CID 70701417) is not available.
What is the SMILES notation for CID 70701417?
The canonical SMILES for CID 70701417 is O=[S+]([O-])(Nc1ccc(-c2ccccc2)cc1)c1ccc(NCc2ccc(Cl)cc2O)cc1.
What is the InChIKey of CID 70701417?
The InChIKey is YDTBIHVZZFEARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3S/c26-21-9-6-20(25(29)16-21)17-27-22-12-14-24(15-13-22)32(30,31)28-23-10-7-19(8-11-23)18-4-2-1-3-5-18/h1-16H,17H2,(H3-,27,28,29,30,31).
What are the key properties of CID 70701417?
CID 70701417 has a molecular weight of 464.97 g/mol, XLogP of 6.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70701417 is sourced from PubChem (CID 70701417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).