CID 87926552

C25H36AsN2O6S — CID 87926552

IUPAC—
SMILESNS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@@H](O)c2ccc(O)c([As]C=O)c2)c1
InChIInChI=1S/C25H36AsN2O6S/c27-35(32,33)22-10-7-9-20(16-22)8-3-6-15-34-14-5-2-1-4-13-28-18-25(31)21-11-12-24(30)23(17-21)26-19-29/h7,9-12,16-17,19,25,28,30-31H,1-6,8,13-15,18H2,(H2,27,32,33)/t25-/m1/s1
InChIKeyZKRWTXFULUBSET-RUZDIDTESA-N
MW567.56 g/mol
LogP1.78
Rot. Bonds18

About CID 87926552

CID 87926552 (PubChem CID 87926552) has the molecular formula C25H36AsN2O6S and a molecular weight of 567.56 g/mol.

Molecular Properties

Compound NameCID 87926552
PubChem CID87926552
Molecular FormulaC25H36AsN2O6S
Molecular Weight567.56 g/mol
Exact Mass567.15
IUPAC Name—
SMILESNS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@@H](O)c2ccc(O)c([As]C=O)c2)c1
InChIInChI=1S/C25H36AsN2O6S/c27-35(32,33)22-10-7-9-20(16-22)8-3-6-15-34-14-5-2-1-4-13-28-18-25(31)21-11-12-24(30)23(17-21)26-19-29/h7,9-12,16-17,19,25,28,30-31H,1-6,8,13-15,18H2,(H2,27,32,33)/t25-/m1/s1
InChIKeyZKRWTXFULUBSET-RUZDIDTESA-N
XLogP1.78
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.56
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butoxy]hexyl]benzenesulfonamide
CID 69199795
3-[3-[7-[[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]benzenesulfonamide
CID 10050942
3-[2-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]benzenesulfonamide
CID 66846313
3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]benzenesulfonamide;(E)-3-phenylprop-2-enoic acid
CID 42611263
[2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl 3-phenylprop-2-enoate
CID 69220055
[[3-[3-[7-[[(2S)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]phenyl]sulfonylamino] formate
CID 69322443
3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-methylbenzenesulfonamide
CID 42625515
[2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl 3-(4-methylphenyl)prop-2-enoate
CID 69220740
3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-propan-2-ylbenzenesulfonamide
CID 42625517
[2-hydroxy-5-[(1R)-1-hydroxy-2-[7-[3-(3-sulfamoylphenyl)propoxy]heptylamino]ethyl]phenyl]methyl 4-phenylbenzoate
CID 69200606
4-[(1R)-2-[6-[5-(3-cyclopentylsulfonylphenyl)pentoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 10482961
acetic acid;3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 69199066

Frequently Asked Questions

What is the IUPAC name of CID 87926552?
The IUPAC name of CID 87926552 (CID 87926552) is not available.
What is the SMILES notation for CID 87926552?
The canonical SMILES for CID 87926552 is NS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@@H](O)c2ccc(O)c([As]C=O)c2)c1.
What is the InChIKey of CID 87926552?
The InChIKey is ZKRWTXFULUBSET-RUZDIDTESA-N. The full InChI is InChI=1S/C25H36AsN2O6S/c27-35(32,33)22-10-7-9-20(16-22)8-3-6-15-34-14-5-2-1-4-13-28-18-25(31)21-11-12-24(30)23(17-21)26-19-29/h7,9-12,16-17,19,25,28,30-31H,1-6,8,13-15,18H2,(H2,27,32,33)/t25-/m1/s1.
What are the key properties of CID 87926552?
CID 87926552 has a molecular weight of 567.56 g/mol, XLogP of 1.78, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87926552 is sourced from PubChem (CID 87926552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).