N-[(2-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide

C14H13N3O7S — CID 163650882

IUPACN-[(2-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide
SMILESCOc1ccccc1CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O7S/c1-24-13-5-3-2-4-10(13)9-15-25(22,23)14-7-6-11(16(18)19)8-12(14)17(20)21/h2-8,15H,9H2,1H3
InChIKeyIMDAMOHGLPMBNY-UHFFFAOYSA-N
MW367.34 g/mol
LogP1.99
Rot. Bonds7

About N-[(2-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide

N-[(2-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide (PubChem CID 163650882) has the molecular formula C14H13N3O7S and a molecular weight of 367.34 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide
PubChem CID163650882
Molecular FormulaC14H13N3O7S
Molecular Weight367.34 g/mol
Exact Mass367.05
IUPAC NameN-[(2-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide
SMILESCOc1ccccc1CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O7S/c1-24-13-5-3-2-4-10(13)9-15-25(22,23)14-7-6-11(16(18)19)8-12(14)17(20)21/h2-8,15H,9H2,1H3
InChIKeyIMDAMOHGLPMBNY-UHFFFAOYSA-N
XLogP1.99
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxyphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 26948552
N-[(2-fluorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 31068793
2-methoxy-N-[(3-nitrophenyl)methyl]benzenesulfonamide
CID 86854873
2,4-dinitro-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 71606096
2,4-dimethoxy-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 6468216
2-chloro-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 3488251
2-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 43742233
2-chloro-N-[(2-methoxyphenyl)methyl]-5-nitroaniline
CID 43718821
5-ethyl-2-methoxy-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 110757861
2,4-dinitro-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 14616990
2-methoxy-N-[(4-methylphenyl)methyl]-4-nitrobenzenesulfonamide
CID 39619479
2-methoxy-N-[[3-(methoxymethyl)phenyl]methyl]-4-nitrobenzenesulfonamide
CID 55915160

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide (CID 163650882) is N-[(2-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide is COc1ccccc1CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide?
The InChIKey is IMDAMOHGLPMBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O7S/c1-24-13-5-3-2-4-10(13)9-15-25(22,23)14-7-6-11(16(18)19)8-12(14)17(20)21/h2-8,15H,9H2,1H3.
What are the key properties of N-[(2-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide?
N-[(2-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide has a molecular weight of 367.34 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide is sourced from PubChem (CID 163650882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).