2-[(2,5-dimethoxyphenyl)methylamino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide

C22H23N3O7S — CID 31663976

IUPAC2-[(2,5-dimethoxyphenyl)methylamino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
SMILESCOc1ccc(OC)c(CNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2OC)c1
InChIInChI=1S/C22H23N3O7S/c1-30-17-9-11-20(31-2)15(12-17)14-23-19-10-8-16(25(26)27)13-22(19)33(28,29)24-18-6-4-5-7-21(18)32-3/h4-13,23-24H,14H2,1-3H3
InChIKeyYFBYOZNAWVSAEC-UHFFFAOYSA-N
MW473.51 g/mol
LogP4.03
Rot. Bonds10

About 2-[(2,5-dimethoxyphenyl)methylamino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide

2-[(2,5-dimethoxyphenyl)methylamino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide (PubChem CID 31663976) has the molecular formula C22H23N3O7S and a molecular weight of 473.51 g/mol. Its IUPAC name is 2-[(2,5-dimethoxyphenyl)methylamino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-[(2,5-dimethoxyphenyl)methylamino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
PubChem CID31663976
Molecular FormulaC22H23N3O7S
Molecular Weight473.51 g/mol
Exact Mass473.13
IUPAC Name2-[(2,5-dimethoxyphenyl)methylamino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
SMILESCOc1ccc(OC)c(CNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2OC)c1
InChIInChI=1S/C22H23N3O7S/c1-30-17-9-11-20(31-2)15(12-17)14-23-19-10-8-16(25(26)27)13-22(19)33(28,29)24-18-6-4-5-7-21(18)32-3/h4-13,23-24H,14H2,1-3H3
InChIKeyYFBYOZNAWVSAEC-UHFFFAOYSA-N
XLogP4.03
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-(benzylamino)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 9186751
2-methoxy-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3627288
N-(2,5-dimethoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822749
N-[2-(difluoromethoxy)phenyl]-2-methoxy-5-nitrobenzenesulfonamide
CID 8822909
2-methoxy-5-nitro-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide
CID 18141956
N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 2834884
2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 63492407
N-(2,5-dimethoxyphenyl)-3-nitrobenzenesulfonamide
CID 2885763
N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide
CID 21367365
2-[(2Z)-2-benzylidenehydrazinyl]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 6037118
N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 798871
4-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]-2-methylaniline
CID 43212586

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethoxyphenyl)methylamino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-[(2,5-dimethoxyphenyl)methylamino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide (CID 31663976) is 2-[(2,5-dimethoxyphenyl)methylamino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-[(2,5-dimethoxyphenyl)methylamino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-[(2,5-dimethoxyphenyl)methylamino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide is COc1ccc(OC)c(CNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2OC)c1.
What is the InChIKey of 2-[(2,5-dimethoxyphenyl)methylamino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide?
The InChIKey is YFBYOZNAWVSAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O7S/c1-30-17-9-11-20(31-2)15(12-17)14-23-19-10-8-16(25(26)27)13-22(19)33(28,29)24-18-6-4-5-7-21(18)32-3/h4-13,23-24H,14H2,1-3H3.
What are the key properties of 2-[(2,5-dimethoxyphenyl)methylamino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide?
2-[(2,5-dimethoxyphenyl)methylamino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide has a molecular weight of 473.51 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethoxyphenyl)methylamino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 31663976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).