N-(1-hydroxypropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide

C11H16N2O6S — CID 115776368

IUPACN-(1-hydroxypropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C(C)CO
InChIInChI=1S/C11H16N2O6S/c1-8(7-14)12(2)20(17,18)11-6-9(13(15)16)4-5-10(11)19-3/h4-6,8,14H,7H2,1-3H3
InChIKeyIUEJAJVEVIUMPH-UHFFFAOYSA-N
MW304.32 g/mol
LogP0.60
Rot. Bonds6

About N-(1-hydroxypropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide

N-(1-hydroxypropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide (PubChem CID 115776368) has the molecular formula C11H16N2O6S and a molecular weight of 304.32 g/mol. Its IUPAC name is N-(1-hydroxypropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-hydroxypropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
PubChem CID115776368
Molecular FormulaC11H16N2O6S
Molecular Weight304.32 g/mol
Exact Mass304.07
IUPAC NameN-(1-hydroxypropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C(C)CO
InChIInChI=1S/C11H16N2O6S/c1-8(7-14)12(2)20(17,18)11-6-9(13(15)16)4-5-10(11)19-3/h4-6,8,14H,7H2,1-3H3
InChIKeyIUEJAJVEVIUMPH-UHFFFAOYSA-N
XLogP0.60
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 50.60
H-Bond Donors ≤ 51
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-aminopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 119982430
N-(1-cyanopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 63224457
2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-nitrobenzenesulfonamide
CID 104553539
N-(2-hydroxyethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 15590967
N-(1-hydroxypropan-2-yl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 104554212
2-(ethylamino)-N-(1-hydroxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide
CID 104554239
methyl 2-[(2-methoxy-5-nitrophenyl)sulfonyl-methylamino]acetate
CID 43408385
4-amino-N-(1-hydroxypropan-2-yl)-3-methoxy-N-methylbenzenesulfonamide
CID 104551002
N-(1-hydroxypropan-2-yl)-4-methoxy-N-methyl-2-nitrobenzenesulfonamide
CID 115776367
N-ethyl-2-methoxy-5-nitro-N-prop-2-ynylbenzenesulfonamide
CID 78970291
N-(3-amino-2,2-dimethylpropyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119991442
(2R)-3-hydroxy-2-[(2-methoxy-5-nitrophenyl)sulfonylamino]propanoic acid
CID 28544839

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxypropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(1-hydroxypropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide (CID 115776368) is N-(1-hydroxypropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-hydroxypropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-hydroxypropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide is COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C(C)CO.
What is the InChIKey of N-(1-hydroxypropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide?
The InChIKey is IUEJAJVEVIUMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O6S/c1-8(7-14)12(2)20(17,18)11-6-9(13(15)16)4-5-10(11)19-3/h4-6,8,14H,7H2,1-3H3.
What are the key properties of N-(1-hydroxypropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide?
N-(1-hydroxypropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide has a molecular weight of 304.32 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxypropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 115776368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).