2-[(3,4-dimethoxyphenyl)methyl]-4-nitrobenzenesulfonamide

C15H16N2O6S — CID 175211045

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-4-nitrobenzenesulfonamide
SMILESCOc1ccc(Cc2cc([N+](=O)[O-])ccc2S(N)(=O)=O)cc1OC
InChIInChI=1S/C15H16N2O6S/c1-22-13-5-3-10(8-14(13)23-2)7-11-9-12(17(18)19)4-6-15(11)24(16,20)21/h3-6,8-9H,7H2,1-2H3,(H2,16,20,21)
InChIKeySPOGUPXMMLJHJG-UHFFFAOYSA-N
MW352.37 g/mol
LogP1.85
Rot. Bonds6

About 2-[(3,4-dimethoxyphenyl)methyl]-4-nitrobenzenesulfonamide

2-[(3,4-dimethoxyphenyl)methyl]-4-nitrobenzenesulfonamide (PubChem CID 175211045) has the molecular formula C15H16N2O6S and a molecular weight of 352.37 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-4-nitrobenzenesulfonamide
PubChem CID175211045
Molecular FormulaC15H16N2O6S
Molecular Weight352.37 g/mol
Exact Mass352.07
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-4-nitrobenzenesulfonamide
SMILESCOc1ccc(Cc2cc([N+](=O)[O-])ccc2S(N)(=O)=O)cc1OC
InChIInChI=1S/C15H16N2O6S/c1-22-13-5-3-10(8-14(13)23-2)7-11-9-12(17(18)19)4-6-15(11)24(16,20)21/h3-6,8-9H,7H2,1-2H3,(H2,16,20,21)
InChIKeySPOGUPXMMLJHJG-UHFFFAOYSA-N
XLogP1.85
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 51.85
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

bis[2-[(3,4-dimethoxyphenyl)methyl]-4-nitrophenyl] carbonate
CID 142685893
2-(2-bromoethyl)-4-nitrobenzenesulfonamide
CID 150508996
2-[(2-bromophenyl)methyl]-4-nitrobenzenesulfonamide
CID 175587812
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 2961539
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 7510336
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,4-dinitroaniline
CID 9182298
2-(3,4-dimethoxyphenyl)-N'-(4-nitrophenyl)sulfonylacetohydrazide
CID 1009767
2-(methylamino)-4-nitrobenzenesulfonamide
CID 62144576
N-[2-(2-methoxy-5-nitrophenyl)ethyl]-2-methylpropan-2-amine
CID 62548144
[4-(2-methoxy-4-nitrophenoxy)phenyl]methanamine
CID 62110461
3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid
CID 62740765
2-(2-methylpropoxy)-5-nitrobenzenesulfonamide
CID 43164364

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-4-nitrobenzenesulfonamide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-4-nitrobenzenesulfonamide (CID 175211045) is 2-[(3,4-dimethoxyphenyl)methyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-4-nitrobenzenesulfonamide is COc1ccc(Cc2cc([N+](=O)[O-])ccc2S(N)(=O)=O)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-4-nitrobenzenesulfonamide?
The InChIKey is SPOGUPXMMLJHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6S/c1-22-13-5-3-10(8-14(13)23-2)7-11-9-12(17(18)19)4-6-15(11)24(16,20)21/h3-6,8-9H,7H2,1-2H3,(H2,16,20,21).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-4-nitrobenzenesulfonamide?
2-[(3,4-dimethoxyphenyl)methyl]-4-nitrobenzenesulfonamide has a molecular weight of 352.37 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 175211045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).