N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzenesulfonamide

C11H16N2O5S — CID 112706312

IUPACN-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N(C)C(C)CO
InChIInChI=1S/C11H16N2O5S/c1-8(7-14)12(3)19(17,18)11-6-4-5-10(9(11)2)13(15)16/h4-6,8,14H,7H2,1-3H3
InChIKeyGLMGUPAQUFWHHF-UHFFFAOYSA-N
MW288.32 g/mol
LogP0.90
Rot. Bonds5

About N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzenesulfonamide

N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzenesulfonamide (PubChem CID 112706312) has the molecular formula C11H16N2O5S and a molecular weight of 288.32 g/mol. Its IUPAC name is N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzenesulfonamide
PubChem CID112706312
Molecular FormulaC11H16N2O5S
Molecular Weight288.32 g/mol
Exact Mass288.08
IUPAC NameN-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N(C)C(C)CO
InChIInChI=1S/C11H16N2O5S/c1-8(7-14)12(3)19(17,18)11-6-4-5-10(9(11)2)13(15)16/h4-6,8,14H,7H2,1-3H3
InChIKeyGLMGUPAQUFWHHF-UHFFFAOYSA-N
XLogP0.90
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
2-methyl-2-[methyl-(2-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 62817099
N-(1-hydroxypropan-2-yl)-N,2-dimethylbenzenesulfonamide
CID 115875785
N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzamide
CID 112704636
N-(1-hydroxypropan-2-yl)-4-methoxy-N-methyl-2-nitrobenzenesulfonamide
CID 115776367
N-(2-cyanopropyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide
CID 61384880
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
N-cyclopropyl-N-(2-hydroxyethyl)-2-methyl-3-nitrobenzenesulfonamide
CID 43577551
3-[ethyl-(2-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 61007014
N-(5-hydroxy-4-methylpentyl)-2-methyl-3-nitrobenzenesulfonamide
CID 103858939
N-(1-aminopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide
CID 119982875
2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-nitrobenzenesulfonamide
CID 104553539

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzenesulfonamide (CID 112706312) is N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzenesulfonamide is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N(C)C(C)CO.
What is the InChIKey of N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzenesulfonamide?
The InChIKey is GLMGUPAQUFWHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-8(7-14)12(3)19(17,18)11-6-4-5-10(9(11)2)13(15)16/h4-6,8,14H,7H2,1-3H3.
What are the key properties of N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzenesulfonamide?
N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzenesulfonamide has a molecular weight of 288.32 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 112706312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).