CID 87816441

C20H27AsNO5S — CID 87816441

IUPAC—
SMILESCCOc1ccccc1OCC[As]C(C)Cc1ccc(OC)c(S(N)(=O)=O)c1
InChIInChI=1S/C20H27AsNO5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-21-15(2)13-16-9-10-19(25-3)20(14-16)28(22,23)24/h5-10,14-15H,4,11-13H2,1-3H3,(H2,22,23,24)
InChIKeyFYYBRDCHFLEMGC-UHFFFAOYSA-N
MW468.43 g/mol
LogP3.29
Rot. Bonds11

About CID 87816441

CID 87816441 (PubChem CID 87816441) has the molecular formula C20H27AsNO5S and a molecular weight of 468.43 g/mol.

Molecular Properties

Compound NameCID 87816441
PubChem CID87816441
Molecular FormulaC20H27AsNO5S
Molecular Weight468.43 g/mol
Exact Mass468.08
IUPAC Name—
SMILESCCOc1ccccc1OCC[As]C(C)Cc1ccc(OC)c(S(N)(=O)=O)c1
InChIInChI=1S/C20H27AsNO5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-21-15(2)13-16-9-10-19(25-3)20(14-16)28(22,23)24/h5-10,14-15H,4,11-13H2,1-3H3,(H2,22,23,24)
InChIKeyFYYBRDCHFLEMGC-UHFFFAOYSA-N
XLogP3.29
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxyphenoxy)ethyl-[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]azanium
CID 36688118
5-[2-[bis[2-(2-ethoxyphenoxy)ethyl]amino]propyl]-2-methoxybenzenesulfonamide
CID 69116507
5-[2-[2-(2-ethoxyphenoxy)ethyl-nitrosoamino]propyl]-2-methoxybenzenesulfonamide
CID 170458080
5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydron;chloride
CID 74393239
5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;oxalic acid
CID 25009120
5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;4-methylbenzenesulfonic acid
CID 87844412
5-[2-[2-(2-ethoxyphenoxy)ethylimino]propyl]-2-methoxybenzenesulfonamide
CID 88673614
5-[(2R)-2-[(2-ethoxyphenyl)methoxymethylamino]propyl]-2-methoxybenzenesulfonamide
CID 118527249
5-[(2R)-1,1-dideuterio-2-[[2,2-dideuterio-2-(2-ethoxyphenoxy)ethyl]amino]propyl]-2-methoxybenzenesulfonamide
CID 46841244
[2-[2-[[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino]ethoxy]phenyl] hydrogen sulfate
CID 154731599
5-[(2R)-2-[2-(2-fluorophenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
CID 70876190
N-chloro-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydrate
CID 87960691

Frequently Asked Questions

What is the IUPAC name of CID 87816441?
The IUPAC name of CID 87816441 (CID 87816441) is not available.
What is the SMILES notation for CID 87816441?
The canonical SMILES for CID 87816441 is CCOc1ccccc1OCC[As]C(C)Cc1ccc(OC)c(S(N)(=O)=O)c1.
What is the InChIKey of CID 87816441?
The InChIKey is FYYBRDCHFLEMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27AsNO5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-21-15(2)13-16-9-10-19(25-3)20(14-16)28(22,23)24/h5-10,14-15H,4,11-13H2,1-3H3,(H2,22,23,24).
What are the key properties of CID 87816441?
CID 87816441 has a molecular weight of 468.43 g/mol, XLogP of 3.29, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87816441 is sourced from PubChem (CID 87816441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).