4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid

C27H23N7O7S3 — CID 174831495

IUPAC4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid
SMILESNc1ccc(S(=O)(=O)Nc2nccs2)cc1.O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
InChIInChI=1S/C18H14N4O5S.C9H9N3O2S2/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17;10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-11,23H,(H,19,22)(H,24,25);1-6H,10H2,(H,11,12)/b21-20+;
InChIKeyCCKHOSWBQXFVQD-ANVLNOONSA-N
MW653.72 g/mol
LogP5.23
Rot. Bonds9

About 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid

4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid (PubChem CID 174831495) has the molecular formula C27H23N7O7S3 and a molecular weight of 653.72 g/mol. Its IUPAC name is 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid
PubChem CID174831495
Molecular FormulaC27H23N7O7S3
Molecular Weight653.72 g/mol
Exact Mass653.08
IUPAC Name4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid
SMILESNc1ccc(S(=O)(=O)Nc2nccs2)cc1.O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
InChIInChI=1S/C18H14N4O5S.C9H9N3O2S2/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17;10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-11,23H,(H,19,22)(H,24,25);1-6H,10H2,(H,11,12)/b21-20+;
InChIKeyCCKHOSWBQXFVQD-ANVLNOONSA-N
XLogP5.23
TPSA226.39 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.72
LogP ≤ 55.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-hydroxy-3-propanoylphenyl)diazenyl]-N-pyridin-2-ylbenzenesulfonamide
CID 167078695
5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]-2-sulfooxybenzoic acid
CID 170455182
2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl](14C)benzoic acid
CID 136795422
(2-oxo-2-piperazin-1-ylethyl) 2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoate
CID 154966021
4-amino-N-pyridin-2-ylbenzenesulfonamide;hydrochloride
CID 68756822
[2-(cyclopropylmethylamino)-2-oxoethyl] 2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoate
CID 154966023
3-[2-(ethylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid
CID 150121032
4-amino-N-pyridin-2-ylbenzenesulfonamide;molecular nitrogen
CID 174728998
2-chloro-5-(1,3-thiazol-2-ylsulfamoyl)benzoic acid
CID 28536256
5-[[4-(ethenylsulfamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid
CID 4076883
2-(phenylcarbamoyl)-4-(1,3-thiazol-2-ylsulfamoyl)benzoic acid
CID 90474318
5-amino-8-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 171716520

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid?
The IUPAC name of 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid (CID 174831495) is 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid.
What is the SMILES notation for 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid?
The canonical SMILES for 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid is Nc1ccc(S(=O)(=O)Nc2nccs2)cc1.O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O.
What is the InChIKey of 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid?
The InChIKey is CCKHOSWBQXFVQD-ANVLNOONSA-N. The full InChI is InChI=1S/C18H14N4O5S.C9H9N3O2S2/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17;10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-11,23H,(H,19,22)(H,24,25);1-6H,10H2,(H,11,12)/b21-20+;.
What are the key properties of 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid?
4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid has a molecular weight of 653.72 g/mol, XLogP of 5.23, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 174831495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).