4-hydroxy-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide

C17H16N4O6S2 — CID 39770439

IUPAC4-hydroxy-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)ccc1O
InChIInChI=1S/C17H16N4O6S2/c22-15-4-2-12(10-14(15)21(23)24)29(25,26)19-11-1-3-13-16(9-11)28-17(18-13)20-5-7-27-8-6-20/h1-4,9-10,19,22H,5-8H2
InChIKeyHOUOKDQFOZFDTC-UHFFFAOYSA-N
MW436.47 g/mol
LogP2.55
Rot. Bonds5

About 4-hydroxy-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide

4-hydroxy-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide (PubChem CID 39770439) has the molecular formula C17H16N4O6S2 and a molecular weight of 436.47 g/mol. Its IUPAC name is 4-hydroxy-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-hydroxy-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide
PubChem CID39770439
Molecular FormulaC17H16N4O6S2
Molecular Weight436.47 g/mol
Exact Mass436.05
IUPAC Name4-hydroxy-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)ccc1O
InChIInChI=1S/C17H16N4O6S2/c22-15-4-2-12(10-14(15)21(23)24)29(25,26)19-11-1-3-13-16(9-11)28-17(18-13)20-5-7-27-8-6-20/h1-4,9-10,19,22H,5-8H2
InChIKeyHOUOKDQFOZFDTC-UHFFFAOYSA-N
XLogP2.55
TPSA134.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 29099805
4-hydroxy-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide
CID 29457221
1-acetyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2,3-dihydroindole-5-sulfonamide
CID 24510185
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(2-nitrophenyl)acetamide
CID 39761652
3,5-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1,2-oxazole-4-sulfonamide
CID 9116131
N-(4-methylsulfonyl-2-nitrophenyl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine
CID 24606889
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(2-nitroanilino)propanamide
CID 16622823
1-amino-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 119833426
(2R)-1-methylsulfonyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide
CID 32622162
3-[(4-fluorophenyl)sulfonylamino]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide
CID 24637733
(3R)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxolane-3-carboxamide
CID 95272006
1-cycloheptyl-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)urea
CID 75466716

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-hydroxy-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide (CID 39770439) is 4-hydroxy-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-hydroxy-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-hydroxy-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)ccc1O.
What is the InChIKey of 4-hydroxy-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide?
The InChIKey is HOUOKDQFOZFDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O6S2/c22-15-4-2-12(10-14(15)21(23)24)29(25,26)19-11-1-3-13-16(9-11)28-17(18-13)20-5-7-27-8-6-20/h1-4,9-10,19,22H,5-8H2.
What are the key properties of 4-hydroxy-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide?
4-hydroxy-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide has a molecular weight of 436.47 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 39770439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).