N-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide

C11H16N2O6S — CID 43501926

IUPACN-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)(C)CO)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O6S/c1-11(2,7-14)12-20(17,18)10-5-4-8(19-3)6-9(10)13(15)16/h4-6,12,14H,7H2,1-3H3
InChIKeyKPAHXBIVWYAIMY-UHFFFAOYSA-N
MW304.32 g/mol
LogP0.65
Rot. Bonds6

About N-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide

N-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide (PubChem CID 43501926) has the molecular formula C11H16N2O6S and a molecular weight of 304.32 g/mol. Its IUPAC name is N-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
PubChem CID43501926
Molecular FormulaC11H16N2O6S
Molecular Weight304.32 g/mol
Exact Mass304.07
IUPAC NameN-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)(C)CO)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O6S/c1-11(2,7-14)12-20(17,18)10-5-4-8(19-3)6-9(10)13(15)16/h4-6,12,14H,7H2,1-3H3
InChIKeyKPAHXBIVWYAIMY-UHFFFAOYSA-N
XLogP0.65
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
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-(2,2-difluoro-3-hydroxypropyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 104858875
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2-nitrobenzenesulfonamide
CID 43501924
N-(1-hydroxypropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 43502283
N-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-4-nitrobenzenesulfonamide
CID 43501815
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-nitrobenzenesulfonamide
CID 79245918
2-[(4-methoxy-2-nitrophenyl)sulfonylamino]oxyacetic acid
CID 60713550
N-(2-aminoethyl)-4-methoxy-2-nitrobenzenesulfonamide;hydrochloride
CID 119960005
4-methoxy-2-nitro-N-(3-oxopentan-2-yl)benzenesulfonamide
CID 64994519
N-(4-methoxy-2-nitrophenyl)sulfonylpentanamide
CID 47052146
sodium 4-methoxy-2-nitrobenzenesulfonate
CID 112704965
N-(2-hydroxypentyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 115754543
N-[(3-hydroxycyclobutyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 66007171

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide?
The IUPAC name of N-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide (CID 43501926) is N-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)NC(C)(C)CO)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide?
The InChIKey is KPAHXBIVWYAIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O6S/c1-11(2,7-14)12-20(17,18)10-5-4-8(19-3)6-9(10)13(15)16/h4-6,12,14H,7H2,1-3H3.
What are the key properties of N-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide?
N-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide has a molecular weight of 304.32 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide is sourced from PubChem (CID 43501926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).