5-[(1-amino-1-oxo-3-phenylpropan-2-yl)sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate

C36H40N4O7S2 — CID 58992328

IUPAC5-[(1-amino-1-oxo-3-phenylpropan-2-yl)sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
SMILESCCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NC(Cc4ccccc4)C(N)=O)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C36H40N4O7S2/c1-5-39(6-2)25-14-17-28-32(21-25)47-33-22-26(40(7-3)8-4)15-18-29(33)35(28)30-19-16-27(23-34(30)49(44,45)46)48(42,43)38-31(36(37)41)20-24-12-10-9-11-13-24/h9-19,21-23,31,38H,5-8,20H2,1-4H3,(H2-,37,41,44,45,46)
InChIKeyBMWIOQMGRBUALG-UHFFFAOYSA-N
MW704.87 g/mol
LogP4.14
Rot. Bonds13

About 5-[(1-amino-1-oxo-3-phenylpropan-2-yl)sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate

5-[(1-amino-1-oxo-3-phenylpropan-2-yl)sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate (PubChem CID 58992328) has the molecular formula C36H40N4O7S2 and a molecular weight of 704.87 g/mol. Its IUPAC name is 5-[(1-amino-1-oxo-3-phenylpropan-2-yl)sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate.

Molecular Properties

Compound Name5-[(1-amino-1-oxo-3-phenylpropan-2-yl)sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
PubChem CID58992328
Molecular FormulaC36H40N4O7S2
Molecular Weight704.87 g/mol
Exact Mass704.23
IUPAC Name5-[(1-amino-1-oxo-3-phenylpropan-2-yl)sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
SMILESCCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NC(Cc4ccccc4)C(N)=O)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C36H40N4O7S2/c1-5-39(6-2)25-14-17-28-32(21-25)47-33-22-26(40(7-3)8-4)15-18-29(33)35(28)30-19-16-27(23-34(30)49(44,45)46)48(42,43)38-31(36(37)41)20-24-12-10-9-11-13-24/h9-19,21-23,31,38H,5-8,20H2,1-4H3,(H2-,37,41,44,45,46)
InChIKeyBMWIOQMGRBUALG-UHFFFAOYSA-N
XLogP4.14
TPSA165.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.87
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
CID 58992332
[9-[4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 58667854
[6-(diethylamino)-9-[4-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium
CID 132562068
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[2-(2-methylprop-2-enoyloxy)ethylsulfamoyl]benzenesulfonate
CID 177403555
5-[3-[4-(3-aminopropylamino)butylamino]propylsulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
CID 45272112
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-(3-imidazol-1-ylpropylsulfamoyl)benzenesulfonate
CID 58729516
[9-[4-(6-aminohexylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 21299341
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[6-(2-ethenylsulfonylethylamino)-6-oxohexyl]sulfamoyl]benzenesulfonate
CID 54591344
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[9-[4-(3-aminooxypropoxysulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 132915782
[9-[4-[2-(carboxyamino)ethylsulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 58729537
[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 15487029

Frequently Asked Questions

What is the IUPAC name of 5-[(1-amino-1-oxo-3-phenylpropan-2-yl)sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate?
The IUPAC name of 5-[(1-amino-1-oxo-3-phenylpropan-2-yl)sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate (CID 58992328) is 5-[(1-amino-1-oxo-3-phenylpropan-2-yl)sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate.
What is the SMILES notation for 5-[(1-amino-1-oxo-3-phenylpropan-2-yl)sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate?
The canonical SMILES for 5-[(1-amino-1-oxo-3-phenylpropan-2-yl)sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate is CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NC(Cc4ccccc4)C(N)=O)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of 5-[(1-amino-1-oxo-3-phenylpropan-2-yl)sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate?
The InChIKey is BMWIOQMGRBUALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O7S2/c1-5-39(6-2)25-14-17-28-32(21-25)47-33-22-26(40(7-3)8-4)15-18-29(33)35(28)30-19-16-27(23-34(30)49(44,45)46)48(42,43)38-31(36(37)41)20-24-12-10-9-11-13-24/h9-19,21-23,31,38H,5-8,20H2,1-4H3,(H2-,37,41,44,45,46).
What are the key properties of 5-[(1-amino-1-oxo-3-phenylpropan-2-yl)sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate?
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate has a molecular weight of 704.87 g/mol, XLogP of 4.14, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-amino-1-oxo-3-phenylpropan-2-yl)sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate is sourced from PubChem (CID 58992328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).