4-hydroxy-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzenesulfonamide

C10H10N4O5S — CID 64532316

IUPAC4-hydroxy-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCc2ncc[nH]2)ccc1O
InChIInChI=1S/C10H10N4O5S/c15-9-2-1-7(5-8(9)14(16)17)20(18,19)13-6-10-11-3-4-12-10/h1-5,13,15H,6H2,(H,11,12)
InChIKeyPBXMSUVQRMAQGI-UHFFFAOYSA-N
MW298.28 g/mol
LogP0.50
Rot. Bonds5

About 4-hydroxy-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzenesulfonamide

4-hydroxy-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzenesulfonamide (PubChem CID 64532316) has the molecular formula C10H10N4O5S and a molecular weight of 298.28 g/mol. Its IUPAC name is 4-hydroxy-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-hydroxy-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzenesulfonamide
PubChem CID64532316
Molecular FormulaC10H10N4O5S
Molecular Weight298.28 g/mol
Exact Mass298.04
IUPAC Name4-hydroxy-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCc2ncc[nH]2)ccc1O
InChIInChI=1S/C10H10N4O5S/c15-9-2-1-7(5-8(9)14(16)17)20(18,19)13-6-10-11-3-4-12-10/h1-5,13,15H,6H2,(H,11,12)
InChIKeyPBXMSUVQRMAQGI-UHFFFAOYSA-N
XLogP0.50
TPSA138.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(1H-imidazol-2-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64531322
3-fluoro-N-(1H-imidazol-2-ylmethyl)-4-nitrobenzenesulfonamide
CID 82855179
3-hydrazinyl-N-(1H-imidazol-2-ylmethyl)-4-nitrobenzenesulfonamide
CID 82847849
3-chloro-N-(1H-imidazol-2-ylmethyl)-4-methyl-5-nitrobenzenesulfonamide
CID 64529928
4-amino-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 64518015
2-chloro-4-(1H-imidazol-2-ylmethylsulfamoyl)benzoic acid
CID 107090121
3-bromo-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 64531330
4-acetyl-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 64529323
4-hydroxy-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide
CID 106191096
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]acetamide
CID 43217851
2-hydrazinyl-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzenesulfonamide
CID 64531575
6-hydrazinyl-N-(1H-imidazol-2-ylmethyl)pyridine-3-sulfonamide
CID 64531399

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-hydroxy-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzenesulfonamide (CID 64532316) is 4-hydroxy-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-hydroxy-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-hydroxy-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)NCc2ncc[nH]2)ccc1O.
What is the InChIKey of 4-hydroxy-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzenesulfonamide?
The InChIKey is PBXMSUVQRMAQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O5S/c15-9-2-1-7(5-8(9)14(16)17)20(18,19)13-6-10-11-3-4-12-10/h1-5,13,15H,6H2,(H,11,12).
What are the key properties of 4-hydroxy-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzenesulfonamide?
4-hydroxy-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzenesulfonamide has a molecular weight of 298.28 g/mol, XLogP of 0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 64532316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).