4-hydroxy-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzenesulfonamide

C9H12N2O6S — CID 60961659

IUPAC4-hydroxy-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCN(CCO)S(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H12N2O6S/c1-10(4-5-12)18(16,17)7-2-3-9(13)8(6-7)11(14)15/h2-3,6,12-13H,4-5H2,1H3
InChIKeyLWEMLJHHFATLRL-UHFFFAOYSA-N
MW276.27 g/mol
LogP-0.09
Rot. Bonds5

About 4-hydroxy-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzenesulfonamide

4-hydroxy-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 60961659) has the molecular formula C9H12N2O6S and a molecular weight of 276.27 g/mol. Its IUPAC name is 4-hydroxy-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-hydroxy-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzenesulfonamide
PubChem CID60961659
Molecular FormulaC9H12N2O6S
Molecular Weight276.27 g/mol
Exact Mass276.04
IUPAC Name4-hydroxy-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCN(CCO)S(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H12N2O6S/c1-10(4-5-12)18(16,17)7-2-3-9(13)8(6-7)11(14)15/h2-3,6,12-13H,4-5H2,1H3
InChIKeyLWEMLJHHFATLRL-UHFFFAOYSA-N
XLogP-0.09
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
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-N-methyl-3-nitro-N-pentylbenzenesulfonamide
CID 43295273
4-hydroxy-N-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide
CID 61067946
N-(2,2-difluoroethyl)-4-hydroxy-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide
CID 107481597
N-(cyclobutylmethyl)-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide
CID 62855121
4-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 63958971
4-hydroxy-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607126
4-hydroxy-N-methyl-3-nitro-N-pentan-2-ylbenzenesulfonamide
CID 43430440
N-cyclopentyl-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide
CID 43213246
N,N-bis(cyanomethyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 43328091
N-(2-aminoethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide
CID 62687899
4-hydroxy-3-nitrobenzenesulfonyl chloride
CID 3670479
N-methyl-4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 115573675

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-hydroxy-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzenesulfonamide (CID 60961659) is 4-hydroxy-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-hydroxy-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-hydroxy-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzenesulfonamide is CN(CCO)S(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-hydroxy-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is LWEMLJHHFATLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O6S/c1-10(4-5-12)18(16,17)7-2-3-9(13)8(6-7)11(14)15/h2-3,6,12-13H,4-5H2,1H3.
What are the key properties of 4-hydroxy-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzenesulfonamide?
4-hydroxy-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 276.27 g/mol, XLogP of -0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 60961659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).