4-hydroxy-N-(4-methoxybutan-2-yl)-3-nitrobenzenesulfonamide

C11H16N2O6S — CID 64604894

IUPAC4-hydroxy-N-(4-methoxybutan-2-yl)-3-nitrobenzenesulfonamide
SMILESCOCCC(C)NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O6S/c1-8(5-6-19-2)12-20(17,18)9-3-4-11(14)10(7-9)13(15)16/h3-4,7-8,12,14H,5-6H2,1-2H3
InChIKeyNREHFPAFIAIVNK-UHFFFAOYSA-N
MW304.32 g/mol
LogP1.00
Rot. Bonds7

About 4-hydroxy-N-(4-methoxybutan-2-yl)-3-nitrobenzenesulfonamide

4-hydroxy-N-(4-methoxybutan-2-yl)-3-nitrobenzenesulfonamide (PubChem CID 64604894) has the molecular formula C11H16N2O6S and a molecular weight of 304.32 g/mol. Its IUPAC name is 4-hydroxy-N-(4-methoxybutan-2-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-hydroxy-N-(4-methoxybutan-2-yl)-3-nitrobenzenesulfonamide
PubChem CID64604894
Molecular FormulaC11H16N2O6S
Molecular Weight304.32 g/mol
Exact Mass304.07
IUPAC Name4-hydroxy-N-(4-methoxybutan-2-yl)-3-nitrobenzenesulfonamide
SMILESCOCCC(C)NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O6S/c1-8(5-6-19-2)12-20(17,18)9-3-4-11(14)10(7-9)13(15)16/h3-4,7-8,12,14H,5-6H2,1-2H3
InChIKeyNREHFPAFIAIVNK-UHFFFAOYSA-N
XLogP1.00
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.00
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-hydrazinyl-N-(4-methoxybutan-2-yl)-3-nitrobenzenesulfonamide
CID 64605293
4-hydroxy-N-(4-methoxybutyl)-3-nitrobenzenesulfonamide
CID 61073218
4-hydroxy-N-[2-(2-methoxyethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 83036735
N-(4-hydroxybutan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 115477856
4-hydroxy-N-methoxy-3-nitrobenzenesulfonamide
CID 60700422
(2S)-2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]pentanoic acid
CID 107564888
4-fluoro-N-(4-hydroxybutan-2-yl)-3-nitrobenzenesulfonamide
CID 83187988
4-amino-3-bromo-N-(4-methoxybutan-2-yl)benzenesulfonamide
CID 64601232
N-(4-methoxybutan-2-yl)-4-methylsulfonyl-2-nitroaniline
CID 62733285
2-[[(4-hydroxy-3-nitrophenyl)sulfonylamino]methyl]butanoic acid
CID 65222533
3-hydrazinyl-N-(1-methoxypropan-2-yl)-4-nitrobenzenesulfonamide
CID 82854516
N-[(2S)-1-methoxypropan-2-yl]-3-nitro-4-phenylsulfanylbenzenesulfonamide
CID 9279167

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-(4-methoxybutan-2-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-hydroxy-N-(4-methoxybutan-2-yl)-3-nitrobenzenesulfonamide (CID 64604894) is 4-hydroxy-N-(4-methoxybutan-2-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-hydroxy-N-(4-methoxybutan-2-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-hydroxy-N-(4-methoxybutan-2-yl)-3-nitrobenzenesulfonamide is COCCC(C)NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-hydroxy-N-(4-methoxybutan-2-yl)-3-nitrobenzenesulfonamide?
The InChIKey is NREHFPAFIAIVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O6S/c1-8(5-6-19-2)12-20(17,18)9-3-4-11(14)10(7-9)13(15)16/h3-4,7-8,12,14H,5-6H2,1-2H3.
What are the key properties of 4-hydroxy-N-(4-methoxybutan-2-yl)-3-nitrobenzenesulfonamide?
4-hydroxy-N-(4-methoxybutan-2-yl)-3-nitrobenzenesulfonamide has a molecular weight of 304.32 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-(4-methoxybutan-2-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 64604894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).