CID 87589796

C24H32AsClN2O4S — CID 87589796

IUPAC—
SMILESCC(C)CN(C(CO)CCCC(C)(C(N)=O)c1ccccc1Cl)S(=O)(=O)c1ccc([As])cc1
InChIInChI=1S/C24H32AsClN2O4S/c1-17(2)15-28(33(31,32)20-12-10-18(25)11-13-20)19(16-29)7-6-14-24(3,23(27)30)21-8-4-5-9-22(21)26/h4-5,8-13,17,19,29H,6-7,14-16H2,1-3H3,(H2,27,30)
InChIKeyJWAFVSOHSUEZCL-UHFFFAOYSA-N
MW554.97 g/mol
LogP2.75
Rot. Bonds12

About CID 87589796

CID 87589796 (PubChem CID 87589796) has the molecular formula C24H32AsClN2O4S and a molecular weight of 554.97 g/mol.

Molecular Properties

Compound NameCID 87589796
PubChem CID87589796
Molecular FormulaC24H32AsClN2O4S
Molecular Weight554.97 g/mol
Exact Mass554.10
IUPAC Name—
SMILESCC(C)CN(C(CO)CCCC(C)(C(N)=O)c1ccccc1Cl)S(=O)(=O)c1ccc([As])cc1
InChIInChI=1S/C24H32AsClN2O4S/c1-17(2)15-28(33(31,32)20-12-10-18(25)11-13-20)19(16-29)7-6-14-24(3,23(27)30)21-8-4-5-9-22(21)26/h4-5,8-13,17,19,29H,6-7,14-16H2,1-3H3,(H2,27,30)
InChIKeyJWAFVSOHSUEZCL-UHFFFAOYSA-N
XLogP2.75
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.97
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87589796?
The IUPAC name of CID 87589796 (CID 87589796) is not available.
What is the SMILES notation for CID 87589796?
The canonical SMILES for CID 87589796 is CC(C)CN(C(CO)CCCC(C)(C(N)=O)c1ccccc1Cl)S(=O)(=O)c1ccc([As])cc1.
What is the InChIKey of CID 87589796?
The InChIKey is JWAFVSOHSUEZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32AsClN2O4S/c1-17(2)15-28(33(31,32)20-12-10-18(25)11-13-20)19(16-29)7-6-14-24(3,23(27)30)21-8-4-5-9-22(21)26/h4-5,8-13,17,19,29H,6-7,14-16H2,1-3H3,(H2,27,30).
What are the key properties of CID 87589796?
CID 87589796 has a molecular weight of 554.97 g/mol, XLogP of 2.75, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87589796 is sourced from PubChem (CID 87589796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).