4-hydroxy-3-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide

C10H13N3O5S — CID 79686161

IUPAC4-hydroxy-3-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N[C@@H]2CCNC2)ccc1O
InChIInChI=1S/C10H13N3O5S/c14-10-2-1-8(5-9(10)13(15)16)19(17,18)12-7-3-4-11-6-7/h1-2,5,7,11-12,14H,3-4,6H2/t7-/m1/s1
InChIKeyQEJFNLZSFIBZNF-SSDOTTSWSA-N
MW287.30 g/mol
LogP-0.06
Rot. Bonds4

About 4-hydroxy-3-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide

4-hydroxy-3-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 79686161) has the molecular formula C10H13N3O5S and a molecular weight of 287.30 g/mol. Its IUPAC name is 4-hydroxy-3-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-hydroxy-3-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
PubChem CID79686161
Molecular FormulaC10H13N3O5S
Molecular Weight287.30 g/mol
Exact Mass287.06
IUPAC Name4-hydroxy-3-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N[C@@H]2CCNC2)ccc1O
InChIInChI=1S/C10H13N3O5S/c14-10-2-1-8(5-9(10)13(15)16)19(17,18)12-7-3-4-11-6-7/h1-2,5,7,11-12,14H,3-4,6H2/t7-/m1/s1
InChIKeyQEJFNLZSFIBZNF-SSDOTTSWSA-N
XLogP-0.06
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 5-0.06
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

3-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119967226
N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 43597294
4-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685610
4-fluoro-3-methyl-5-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 97341877
4-fluoro-3-methyl-5-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 97341876
4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 104982546
4-methoxy-3-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723780
3-bromo-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960387
4-chloro-2-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79686245
N-(2-aminocyclopropyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 43596900
4-hydroxy-N-(2-methylcyclopentyl)-3-nitrobenzenesulfonamide
CID 63279541
3-bromo-4-methyl-5-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964387

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 4-hydroxy-3-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide (CID 79686161) is 4-hydroxy-3-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-hydroxy-3-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-hydroxy-3-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)N[C@@H]2CCNC2)ccc1O.
What is the InChIKey of 4-hydroxy-3-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is QEJFNLZSFIBZNF-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H13N3O5S/c14-10-2-1-8(5-9(10)13(15)16)19(17,18)12-7-3-4-11-6-7/h1-2,5,7,11-12,14H,3-4,6H2/t7-/m1/s1.
What are the key properties of 4-hydroxy-3-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide?
4-hydroxy-3-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 287.30 g/mol, XLogP of -0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 79686161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).