N-(2-but-3-enoxyethyl)-4-hydroxy-3-nitrobenzenesulfonamide

C12H16N2O6S — CID 106402552

IUPACN-(2-but-3-enoxyethyl)-4-hydroxy-3-nitrobenzenesulfonamide
SMILESC=CCCOCCNS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O6S/c1-2-3-7-20-8-6-13-21(18,19)10-4-5-12(15)11(9-10)14(16)17/h2,4-5,9,13,15H,1,3,6-8H2
InChIKeyICRHQVOIUNNYCP-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.17
Rot. Bonds9

About N-(2-but-3-enoxyethyl)-4-hydroxy-3-nitrobenzenesulfonamide

N-(2-but-3-enoxyethyl)-4-hydroxy-3-nitrobenzenesulfonamide (PubChem CID 106402552) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is N-(2-but-3-enoxyethyl)-4-hydroxy-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-but-3-enoxyethyl)-4-hydroxy-3-nitrobenzenesulfonamide
PubChem CID106402552
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC NameN-(2-but-3-enoxyethyl)-4-hydroxy-3-nitrobenzenesulfonamide
SMILESC=CCCOCCNS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O6S/c1-2-3-7-20-8-6-13-21(18,19)10-4-5-12(15)11(9-10)14(16)17/h2,4-5,9,13,15H,1,3,6-8H2
InChIKeyICRHQVOIUNNYCP-UHFFFAOYSA-N
XLogP1.17
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-N-(2-but-3-enoxyethyl)benzene-1,4-disulfonamide
CID 103854020
4-hydroxy-N-(4-methoxybutyl)-3-nitrobenzenesulfonamide
CID 61073218
N-[2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]ethyl]acetamide
CID 43398029
4-hydroxy-N-[2-(2-methoxyethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 83036735
3-amino-N-(2-but-3-enoxyethyl)-4-fluorobenzenesulfonamide
CID 106392666
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]acetamide
CID 43217851
3-(2-but-3-enoxyethylsulfamoyl)benzoic acid
CID 106395309
4-hydroxy-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide
CID 106191096
4-hydroxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 60656162
4-chloro-N-(2-ethoxyethyl)-3-nitrobenzenesulfonamide
CID 43591364
N-(4-ethylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 30180860
4-hydroxy-N-methoxy-3-nitrobenzenesulfonamide
CID 60700422

Frequently Asked Questions

What is the IUPAC name of N-(2-but-3-enoxyethyl)-4-hydroxy-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2-but-3-enoxyethyl)-4-hydroxy-3-nitrobenzenesulfonamide (CID 106402552) is N-(2-but-3-enoxyethyl)-4-hydroxy-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-but-3-enoxyethyl)-4-hydroxy-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-but-3-enoxyethyl)-4-hydroxy-3-nitrobenzenesulfonamide is C=CCCOCCNS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-but-3-enoxyethyl)-4-hydroxy-3-nitrobenzenesulfonamide?
The InChIKey is ICRHQVOIUNNYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-2-3-7-20-8-6-13-21(18,19)10-4-5-12(15)11(9-10)14(16)17/h2,4-5,9,13,15H,1,3,6-8H2.
What are the key properties of N-(2-but-3-enoxyethyl)-4-hydroxy-3-nitrobenzenesulfonamide?
N-(2-but-3-enoxyethyl)-4-hydroxy-3-nitrobenzenesulfonamide has a molecular weight of 316.34 g/mol, XLogP of 1.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-but-3-enoxyethyl)-4-hydroxy-3-nitrobenzenesulfonamide is sourced from PubChem (CID 106402552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).