4-(2-azaspiro[4.4]nonan-2-yl)-N-(4-hydroxy-3-nitrophenyl)sulfonylbenzamide

C21H23N3O6S — CID 152770831

IUPAC4-(2-azaspiro[4.4]nonan-2-yl)-N-(4-hydroxy-3-nitrophenyl)sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CCCC3)C2)cc1
InChIInChI=1S/C21H23N3O6S/c25-19-8-7-17(13-18(19)24(27)28)31(29,30)22-20(26)15-3-5-16(6-4-15)23-12-11-21(14-23)9-1-2-10-21/h3-8,13,25H,1-2,9-12,14H2,(H,22,26)
InChIKeyGTUDCKJVEYDLHJ-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.19
Rot. Bonds5

About 4-(2-azaspiro[4.4]nonan-2-yl)-N-(4-hydroxy-3-nitrophenyl)sulfonylbenzamide

4-(2-azaspiro[4.4]nonan-2-yl)-N-(4-hydroxy-3-nitrophenyl)sulfonylbenzamide (PubChem CID 152770831) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is 4-(2-azaspiro[4.4]nonan-2-yl)-N-(4-hydroxy-3-nitrophenyl)sulfonylbenzamide.

Molecular Properties

Compound Name4-(2-azaspiro[4.4]nonan-2-yl)-N-(4-hydroxy-3-nitrophenyl)sulfonylbenzamide
PubChem CID152770831
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name4-(2-azaspiro[4.4]nonan-2-yl)-N-(4-hydroxy-3-nitrophenyl)sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CCCC3)C2)cc1
InChIInChI=1S/C21H23N3O6S/c25-19-8-7-17(13-18(19)24(27)28)31(29,30)22-20(26)15-3-5-16(6-4-15)23-12-11-21(14-23)9-1-2-10-21/h3-8,13,25H,1-2,9-12,14H2,(H,22,26)
InChIKeyGTUDCKJVEYDLHJ-UHFFFAOYSA-N
XLogP3.19
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-(8-azaspiro[4.5]decan-8-yl)-N-[4-[[6-[(2-hydroxyacetyl)amino]-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 22730841
4-hydroxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 60656162
4-(4-ethyl-4-methoxypiperidin-1-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 22730420
4-(5-azaspiro[2.5]octan-5-yl)-N-methyl-3-nitrobenzamide
CID 133481095
5-(4-nitrophenyl)-5-azaspiro[2.5]octane
CID 133480921
tert-butyl 4-[4-[[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazine-1-carboxylate
CID 57474951
2-nitro-4-pyrrolidin-1-ylphenol
CID 57325180
2-(4-ethylsulfonylphenyl)-2-azaspiro[4.5]decane
CID 141308714
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(phenylsulfanylmethyl)cyclopentyl]amino]phenyl]sulfonylbenzamide
CID 67069333
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]acetamide
CID 43217851
4-(4-acetylpiperazin-1-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 11649997
N-(2,6-dimethylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 31579190

Frequently Asked Questions

What is the IUPAC name of 4-(2-azaspiro[4.4]nonan-2-yl)-N-(4-hydroxy-3-nitrophenyl)sulfonylbenzamide?
The IUPAC name of 4-(2-azaspiro[4.4]nonan-2-yl)-N-(4-hydroxy-3-nitrophenyl)sulfonylbenzamide (CID 152770831) is 4-(2-azaspiro[4.4]nonan-2-yl)-N-(4-hydroxy-3-nitrophenyl)sulfonylbenzamide.
What is the SMILES notation for 4-(2-azaspiro[4.4]nonan-2-yl)-N-(4-hydroxy-3-nitrophenyl)sulfonylbenzamide?
The canonical SMILES for 4-(2-azaspiro[4.4]nonan-2-yl)-N-(4-hydroxy-3-nitrophenyl)sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CCCC3)C2)cc1.
What is the InChIKey of 4-(2-azaspiro[4.4]nonan-2-yl)-N-(4-hydroxy-3-nitrophenyl)sulfonylbenzamide?
The InChIKey is GTUDCKJVEYDLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c25-19-8-7-17(13-18(19)24(27)28)31(29,30)22-20(26)15-3-5-16(6-4-15)23-12-11-21(14-23)9-1-2-10-21/h3-8,13,25H,1-2,9-12,14H2,(H,22,26).
What are the key properties of 4-(2-azaspiro[4.4]nonan-2-yl)-N-(4-hydroxy-3-nitrophenyl)sulfonylbenzamide?
4-(2-azaspiro[4.4]nonan-2-yl)-N-(4-hydroxy-3-nitrophenyl)sulfonylbenzamide has a molecular weight of 445.50 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azaspiro[4.4]nonan-2-yl)-N-(4-hydroxy-3-nitrophenyl)sulfonylbenzamide is sourced from PubChem (CID 152770831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).