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

C11H13N3O5S — CID 61127916

IUPACN-(2-cyanopropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)(C)C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O5S/c1-11(2,7-12)13-20(17,18)8-4-5-10(19-3)9(6-8)14(15)16/h4-6,13H,1-3H3
InChIKeyPCXUPTLBMUDFOH-UHFFFAOYSA-N
MW299.31 g/mol
LogP1.18
Rot. Bonds5

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

N-(2-cyanopropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide (PubChem CID 61127916) has the molecular formula C11H13N3O5S and a molecular weight of 299.31 g/mol. Its IUPAC name is N-(2-cyanopropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanopropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
PubChem CID61127916
Molecular FormulaC11H13N3O5S
Molecular Weight299.31 g/mol
Exact Mass299.06
IUPAC NameN-(2-cyanopropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)(C)C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O5S/c1-11(2,7-12)13-20(17,18)8-4-5-10(19-3)9(6-8)14(15)16/h4-6,13H,1-3H3
InChIKeyPCXUPTLBMUDFOH-UHFFFAOYSA-N
XLogP1.18
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 51.18
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-amino-2-methylpropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 63194359
N,4-dimethoxy-3-nitrobenzenesulfonamide
CID 60700810
N-(2-cyanopropan-2-yl)-4-nitrobenzenesulfonamide
CID 61127910
N-(2-cyanopropan-2-yl)-2-nitrobenzenesulfonamide
CID 61127909
4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide
CID 138043278
N-(2-chlorophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 3964142
1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene
CID 1380916
N-(1,3-dihydroxypropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 65314295
N-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 83030727
4-methoxy-3-nitro-N-(2-phenylphenyl)benzenesulfonamide
CID 7939180
N-[4-(tert-butylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 1306926
N-(4-aminobutyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 60895774

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2-cyanopropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide (CID 61127916) is N-(2-cyanopropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-cyanopropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-cyanopropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)NC(C)(C)C#N)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-cyanopropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide?
The InChIKey is PCXUPTLBMUDFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5S/c1-11(2,7-12)13-20(17,18)8-4-5-10(19-3)9(6-8)14(15)16/h4-6,13H,1-3H3.
What are the key properties of N-(2-cyanopropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide?
N-(2-cyanopropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide has a molecular weight of 299.31 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide is sourced from PubChem (CID 61127916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).