4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide

C14H22N2O6S — CID 138043278

IUPAC4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide
SMILESCOCCC(C)(C)CNS(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O6S/c1-14(2,7-8-21-3)10-15-23(19,20)11-5-6-13(22-4)12(9-11)16(17)18/h5-6,9,15H,7-8,10H2,1-4H3
InChIKeyKIFRDWGKCPHYOT-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.94
Rot. Bonds9

About 4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide

4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide (PubChem CID 138043278) has the molecular formula C14H22N2O6S and a molecular weight of 346.41 g/mol. Its IUPAC name is 4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide
PubChem CID138043278
Molecular FormulaC14H22N2O6S
Molecular Weight346.41 g/mol
Exact Mass346.12
IUPAC Name4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide
SMILESCOCCC(C)(C)CNS(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O6S/c1-14(2,7-8-21-3)10-15-23(19,20)11-5-6-13(22-4)12(9-11)16(17)18/h5-6,9,15H,7-8,10H2,1-4H3
InChIKeyKIFRDWGKCPHYOT-UHFFFAOYSA-N
XLogP1.94
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.94
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-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 83030727
N,4-dimethoxy-3-nitrobenzenesulfonamide
CID 60700810
4-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide;hydrochloride
CID 120896890
4-hydroxy-N-(4-hydroxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide
CID 106143830
N-(4-aminobutyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 60895774
4-methoxy-3-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721848
4-bromo-N-(4-methoxy-2,2-dimethylbutyl)benzenesulfonamide
CID 113434225
3-bromo-N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-methoxybenzenesulfonamide
CID 103834939
N-(2-cyanopropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 61127916
N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-3-nitrobenzenesulfonamide
CID 115363046
4-methoxy-3-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966675

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide (CID 138043278) is 4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide is COCCC(C)(C)CNS(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide?
The InChIKey is KIFRDWGKCPHYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O6S/c1-14(2,7-8-21-3)10-15-23(19,20)11-5-6-13(22-4)12(9-11)16(17)18/h5-6,9,15H,7-8,10H2,1-4H3.
What are the key properties of 4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide?
4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide has a molecular weight of 346.41 g/mol, XLogP of 1.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 138043278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).