N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-hydroxy-3-nitrobenzenesulfonamide

C11H13N3O5S — CID 43597294

IUPACN-(3-azabicyclo[3.1.0]hexan-6-yl)-4-hydroxy-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NC2C3CNCC32)ccc1O
InChIInChI=1S/C11H13N3O5S/c15-10-2-1-6(3-9(10)14(16)17)20(18,19)13-11-7-4-12-5-8(7)11/h1-3,7-8,11-13,15H,4-5H2
InChIKeyOLCAHBKXUWLBDW-UHFFFAOYSA-N
MW299.31 g/mol
LogP-0.20
Rot. Bonds4

About N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-hydroxy-3-nitrobenzenesulfonamide

N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-hydroxy-3-nitrobenzenesulfonamide (PubChem CID 43597294) has the molecular formula C11H13N3O5S and a molecular weight of 299.31 g/mol. Its IUPAC name is N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-hydroxy-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-azabicyclo[3.1.0]hexan-6-yl)-4-hydroxy-3-nitrobenzenesulfonamide
PubChem CID43597294
Molecular FormulaC11H13N3O5S
Molecular Weight299.31 g/mol
Exact Mass299.06
IUPAC NameN-(3-azabicyclo[3.1.0]hexan-6-yl)-4-hydroxy-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NC2C3CNCC32)ccc1O
InChIInChI=1S/C11H13N3O5S/c15-10-2-1-6(3-9(10)14(16)17)20(18,19)13-11-7-4-12-5-8(7)11/h1-3,7-8,11-13,15H,4-5H2
InChIKeyOLCAHBKXUWLBDW-UHFFFAOYSA-N
XLogP-0.20
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 5-0.20
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

4-hydroxy-3-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79686161
N-(2-aminocyclopropyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 43596900
4-hydroxy-N-(2-methylcyclopentyl)-3-nitrobenzenesulfonamide
CID 63279541
4-hydroxy-N-methoxy-3-nitrobenzenesulfonamide
CID 60700422
N-(azetidin-3-yl)-N-ethyl-4-hydroxy-3-nitrobenzenesulfonamide
CID 66184709
4-hydroxy-3-nitrobenzenesulfonyl chloride
CID 3670479
N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-methoxy-3-methylbenzenesulfonamide
CID 43597328
N-(3-azabicyclo[3.1.0]hexan-6-yl)-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 43597390
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]acetamide
CID 43217851
4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-nitrophenol
CID 79181850
N-(2,6-dimethylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 31579190
N-[2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]ethyl]acetamide
CID 43398029

Frequently Asked Questions

What is the IUPAC name of N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-hydroxy-3-nitrobenzenesulfonamide?
The IUPAC name of N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-hydroxy-3-nitrobenzenesulfonamide (CID 43597294) is N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-hydroxy-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-hydroxy-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-hydroxy-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)NC2C3CNCC32)ccc1O.
What is the InChIKey of N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-hydroxy-3-nitrobenzenesulfonamide?
The InChIKey is OLCAHBKXUWLBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5S/c15-10-2-1-6(3-9(10)14(16)17)20(18,19)13-11-7-4-12-5-8(7)11/h1-3,7-8,11-13,15H,4-5H2.
What are the key properties of N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-hydroxy-3-nitrobenzenesulfonamide?
N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-hydroxy-3-nitrobenzenesulfonamide has a molecular weight of 299.31 g/mol, XLogP of -0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-hydroxy-3-nitrobenzenesulfonamide is sourced from PubChem (CID 43597294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).