CID 87619783

C21H15AsCl2NO6S — CID 87619783

IUPAC—
SMILESO=C(O)C[As]C(=O)c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C21H15AsCl2NO6S/c23-14-7-10-18(16(24)11-14)31-19-4-2-1-3-17(19)25-32(29,30)15-8-5-13(6-9-15)21(28)22-12-20(26)27/h1-11,25H,12H2,(H,26,27)
InChIKeySSOGHBGJFBXRQB-UHFFFAOYSA-N
MW555.25 g/mol
LogP4.93
Rot. Bonds9

About CID 87619783

CID 87619783 (PubChem CID 87619783) has the molecular formula C21H15AsCl2NO6S and a molecular weight of 555.25 g/mol.

Molecular Properties

Compound NameCID 87619783
PubChem CID87619783
Molecular FormulaC21H15AsCl2NO6S
Molecular Weight555.25 g/mol
Exact Mass553.92
IUPAC Name—
SMILESO=C(O)C[As]C(=O)c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C21H15AsCl2NO6S/c23-14-7-10-18(16(24)11-14)31-19-4-2-1-3-17(19)25-32(29,30)15-8-5-13(6-9-15)21(28)22-12-20(26)27/h1-11,25H,12H2,(H,26,27)
InChIKeySSOGHBGJFBXRQB-UHFFFAOYSA-N
XLogP4.93
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.25
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 68531485
4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]benzamide
CID 24986737
N-[2-[[4-[(diaminomethylideneamino)methyl]phenyl]methylamino]-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide
CID 24900842
N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide;hydrochloride
CID 24987823
2-[[4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzoyl]-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]amino]acetic acid
CID 71251632
4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]benzamide
CID 24900968
4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-(3-oxo-5-piperidin-4-ylpentyl)benzamide
CID 142791325
2-[[4-[(2-phenoxyphenyl)sulfamoyl]benzoyl]amino]acetic acid
CID 31475850
4-N-[2-(2-chlorophenoxy)phenyl]benzene-1,4-disulfonamide
CID 26781676
4-[2-[2-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 68690715
4-(benzenesulfonamido)-3-chloro-N-(2-phenoxyphenyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of CID 87619783?
The IUPAC name of CID 87619783 (CID 87619783) is not available.
What is the SMILES notation for CID 87619783?
The canonical SMILES for CID 87619783 is O=C(O)C[As]C(=O)c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of CID 87619783?
The InChIKey is SSOGHBGJFBXRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15AsCl2NO6S/c23-14-7-10-18(16(24)11-14)31-19-4-2-1-3-17(19)25-32(29,30)15-8-5-13(6-9-15)21(28)22-12-20(26)27/h1-11,25H,12H2,(H,26,27).
What are the key properties of CID 87619783?
CID 87619783 has a molecular weight of 555.25 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87619783 is sourced from PubChem (CID 87619783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).