4-hydroxy-N-[2-(2-methoxyethylamino)ethyl]-3-nitrobenzenesulfonamide

C11H17N3O6S — CID 83036735

IUPAC4-hydroxy-N-[2-(2-methoxyethylamino)ethyl]-3-nitrobenzenesulfonamide
SMILESCOCCNCCNS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O6S/c1-20-7-6-12-4-5-13-21(18,19)9-2-3-11(15)10(8-9)14(16)17/h2-3,8,12-13,15H,4-7H2,1H3
InChIKeyZZCQSQADRBJPJB-UHFFFAOYSA-N
MW319.34 g/mol
LogP-0.19
Rot. Bonds9

About 4-hydroxy-N-[2-(2-methoxyethylamino)ethyl]-3-nitrobenzenesulfonamide

4-hydroxy-N-[2-(2-methoxyethylamino)ethyl]-3-nitrobenzenesulfonamide (PubChem CID 83036735) has the molecular formula C11H17N3O6S and a molecular weight of 319.34 g/mol. Its IUPAC name is 4-hydroxy-N-[2-(2-methoxyethylamino)ethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-hydroxy-N-[2-(2-methoxyethylamino)ethyl]-3-nitrobenzenesulfonamide
PubChem CID83036735
Molecular FormulaC11H17N3O6S
Molecular Weight319.34 g/mol
Exact Mass319.08
IUPAC Name4-hydroxy-N-[2-(2-methoxyethylamino)ethyl]-3-nitrobenzenesulfonamide
SMILESCOCCNCCNS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O6S/c1-20-7-6-12-4-5-13-21(18,19)9-2-3-11(15)10(8-9)14(16)17/h2-3,8,12-13,15H,4-7H2,1H3
InChIKeyZZCQSQADRBJPJB-UHFFFAOYSA-N
XLogP-0.19
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-N-(4-methoxybutyl)-3-nitrobenzenesulfonamide
CID 61073218
N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 5189780
N-[2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]ethyl]acetamide
CID 43398029
N-[2-(2-methoxyethylamino)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride
CID 120717643
5-chloro-N-[2-(2-methoxyethylamino)ethyl]-2-nitrobenzenesulfonamide
CID 120717656
4-hydroxy-N-(4-methoxybutan-2-yl)-3-nitrobenzenesulfonamide
CID 64604894
4-hydroxy-N-methoxy-3-nitrobenzenesulfonamide
CID 60700422
N-[2-(2-methoxyethylamino)ethyl]-2,3-dimethyl-6-nitrobenzenesulfonamide
CID 120717874
N-(2-but-3-enoxyethyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 106402552
methyl 5-[2-(2-methoxyethylamino)ethylsulfamoyl]-2-methylbenzoate
CID 120717694
N-(2-methoxyethyl)-3-nitro-4-(propylamino)benzenesulfonamide
CID 62148284
N-[2-(2-methoxyethylamino)ethyl]naphthalene-2-sulfonamide
CID 83036908

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[2-(2-methoxyethylamino)ethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-hydroxy-N-[2-(2-methoxyethylamino)ethyl]-3-nitrobenzenesulfonamide (CID 83036735) is 4-hydroxy-N-[2-(2-methoxyethylamino)ethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-hydroxy-N-[2-(2-methoxyethylamino)ethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-hydroxy-N-[2-(2-methoxyethylamino)ethyl]-3-nitrobenzenesulfonamide is COCCNCCNS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-hydroxy-N-[2-(2-methoxyethylamino)ethyl]-3-nitrobenzenesulfonamide?
The InChIKey is ZZCQSQADRBJPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O6S/c1-20-7-6-12-4-5-13-21(18,19)9-2-3-11(15)10(8-9)14(16)17/h2-3,8,12-13,15H,4-7H2,1H3.
What are the key properties of 4-hydroxy-N-[2-(2-methoxyethylamino)ethyl]-3-nitrobenzenesulfonamide?
4-hydroxy-N-[2-(2-methoxyethylamino)ethyl]-3-nitrobenzenesulfonamide has a molecular weight of 319.34 g/mol, XLogP of -0.19, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[2-(2-methoxyethylamino)ethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 83036735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).