N-(4-hydroxybutan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide

C11H16N2O6S — CID 115477856

IUPACN-(4-hydroxybutan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)CCO)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O6S/c1-8(5-6-14)12-20(17,18)9-3-4-11(19-2)10(7-9)13(15)16/h3-4,7-8,12,14H,5-6H2,1-2H3
InChIKeyUEKJIQPTZNJFPP-UHFFFAOYSA-N
MW304.32 g/mol
LogP0.65
Rot. Bonds7

About N-(4-hydroxybutan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide

N-(4-hydroxybutan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide (PubChem CID 115477856) has the molecular formula C11H16N2O6S and a molecular weight of 304.32 g/mol. Its IUPAC name is N-(4-hydroxybutan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-hydroxybutan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
PubChem CID115477856
Molecular FormulaC11H16N2O6S
Molecular Weight304.32 g/mol
Exact Mass304.07
IUPAC NameN-(4-hydroxybutan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)CCO)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O6S/c1-8(5-6-14)12-20(17,18)9-3-4-11(19-2)10(7-9)13(15)16/h3-4,7-8,12,14H,5-6H2,1-2H3
InChIKeyUEKJIQPTZNJFPP-UHFFFAOYSA-N
XLogP0.65
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 ≤ 50.65
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

N-(1-hydroxypentan-3-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 115755182
N-(1,3-dihydroxypropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 65314295
4-fluoro-N-(4-hydroxybutan-2-yl)-3-nitrobenzenesulfonamide
CID 83187988
3-hydroxy-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoic acid
CID 43081378
3-chloro-N-(4-hydroxybutan-2-yl)-4-methyl-5-nitrobenzenesulfonamide
CID 115477839
N-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 83030727
4-hydroxy-N-(4-methoxybutan-2-yl)-3-nitrobenzenesulfonamide
CID 64604894
N,4-dimethoxy-3-nitrobenzenesulfonamide
CID 60700810
5-bromo-N-(4-hydroxybutan-2-yl)-2-methoxybenzenesulfonamide
CID 113318211
4-hydrazinyl-N-(4-methoxybutan-2-yl)-3-nitrobenzenesulfonamide
CID 64605293
4-chloro-N-(4-hydroxybutan-2-yl)-2-methoxybenzenesulfonamide
CID 115477790
N-(4-hydroxybutan-2-yl)-6-nitropyridine-3-sulfonamide
CID 83186879

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxybutan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide?
The IUPAC name of N-(4-hydroxybutan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide (CID 115477856) is N-(4-hydroxybutan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-hydroxybutan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-hydroxybutan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)NC(C)CCO)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-hydroxybutan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide?
The InChIKey is UEKJIQPTZNJFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O6S/c1-8(5-6-14)12-20(17,18)9-3-4-11(19-2)10(7-9)13(15)16/h3-4,7-8,12,14H,5-6H2,1-2H3.
What are the key properties of N-(4-hydroxybutan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide?
N-(4-hydroxybutan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide has a molecular weight of 304.32 g/mol, XLogP of 0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxybutan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide is sourced from PubChem (CID 115477856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).