(2,5-dihydroxypyrrol-1-yl) 3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]ethoxy]propanoate

C23H27N5O7S — CID 90736519

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]ethoxy]propanoate
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)NCCOCCC(=O)On3c(O)ccc3O)cc2)cc1
InChIInChI=1S/C23H27N5O7S/c1-27(2)19-7-3-17(4-8-19)25-26-18-5-9-20(10-6-18)36(32,33)24-14-16-34-15-13-23(31)35-28-21(29)11-12-22(28)30/h3-12,24,29-30H,13-16H2,1-2H3/b26-25+
InChIKeyXHKZAYZXINJCNI-OCEACIFDSA-N
MW517.56 g/mol
LogP2.72
Rot. Bonds12

About (2,5-dihydroxypyrrol-1-yl) 3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]ethoxy]propanoate

(2,5-dihydroxypyrrol-1-yl) 3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]ethoxy]propanoate (PubChem CID 90736519) has the molecular formula C23H27N5O7S and a molecular weight of 517.56 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]ethoxy]propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]ethoxy]propanoate
PubChem CID90736519
Molecular FormulaC23H27N5O7S
Molecular Weight517.56 g/mol
Exact Mass517.16
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]ethoxy]propanoate
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)NCCOCCC(=O)On3c(O)ccc3O)cc2)cc1
InChIInChI=1S/C23H27N5O7S/c1-27(2)19-7-3-17(4-8-19)25-26-18-5-9-20(10-6-18)36(32,33)24-14-16-34-15-13-23(31)35-28-21(29)11-12-22(28)30/h3-12,24,29-30H,13-16H2,1-2H3/b26-25+
InChIKeyXHKZAYZXINJCNI-OCEACIFDSA-N
XLogP2.72
TPSA155.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.56
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide
CID 138743755
[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanyl-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]phosphinic acid
CID 123633728
(2,5-dihydroxypyrrol-1-yl) 2-[5-[[4-(dimethylamino)phenyl]diazenyl]thiophen-2-yl]acetate
CID 91318505
4-[[4-(dimethylamino)phenyl]diazenyl]-N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]benzenesulfonamide
CID 143678928
4-[[4-(dimethylamino)phenyl]diazenyl]-N-(2-methylsulfonylsulfanylethyl)benzenesulfonamide
CID 3266790
(2S)-2-amino-6-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]hexanoic acid
CID 101250685
N-cyano-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide
CID 100975635
N-[(3R)-3-aminobutyl]-4-(dimethylamino)benzenesulfonamide
CID 139492880
N-[[4-(dimethylamino)phenyl]methyl]-4-(2-methoxyethylsulfamoyl)-N-methylbenzamide
CID 35805338
2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylethyl prop-2-enoate
CID 19020072
ethyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
CID 14123301
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7148813

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]ethoxy]propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]ethoxy]propanoate (CID 90736519) is (2,5-dihydroxypyrrol-1-yl) 3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]ethoxy]propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]ethoxy]propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]ethoxy]propanoate is CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)NCCOCCC(=O)On3c(O)ccc3O)cc2)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]ethoxy]propanoate?
The InChIKey is XHKZAYZXINJCNI-OCEACIFDSA-N. The full InChI is InChI=1S/C23H27N5O7S/c1-27(2)19-7-3-17(4-8-19)25-26-18-5-9-20(10-6-18)36(32,33)24-14-16-34-15-13-23(31)35-28-21(29)11-12-22(28)30/h3-12,24,29-30H,13-16H2,1-2H3/b26-25+.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]ethoxy]propanoate?
(2,5-dihydroxypyrrol-1-yl) 3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]ethoxy]propanoate has a molecular weight of 517.56 g/mol, XLogP of 2.72, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]ethoxy]propanoate is sourced from PubChem (CID 90736519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).