3,4-dimethoxy-N-[4-(2-nitrophenyl)phenyl]benzenesulfonamide

C20H18N2O6S — CID 22203747

IUPAC3,4-dimethoxy-N-[4-(2-nitrophenyl)phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3[N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C20H18N2O6S/c1-27-19-12-11-16(13-20(19)28-2)29(25,26)21-15-9-7-14(8-10-15)17-5-3-4-6-18(17)22(23)24/h3-13,21H,1-2H3
InChIKeyCPCAZRQXSZEBEC-UHFFFAOYSA-N
MW414.44 g/mol
LogP4.08
Rot. Bonds7

About 3,4-dimethoxy-N-[4-(2-nitrophenyl)phenyl]benzenesulfonamide

3,4-dimethoxy-N-[4-(2-nitrophenyl)phenyl]benzenesulfonamide (PubChem CID 22203747) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[4-(2-nitrophenyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[4-(2-nitrophenyl)phenyl]benzenesulfonamide
PubChem CID22203747
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Name3,4-dimethoxy-N-[4-(2-nitrophenyl)phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3[N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C20H18N2O6S/c1-27-19-12-11-16(13-20(19)28-2)29(25,26)21-15-9-7-14(8-10-15)17-5-3-4-6-18(17)22(23)24/h3-13,21H,1-2H3
InChIKeyCPCAZRQXSZEBEC-UHFFFAOYSA-N
XLogP4.08
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.08
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

4-methoxy-3-nitro-N-(2-phenylphenyl)benzenesulfonamide
CID 7939180
3,4-dimethoxy-N-[4-(4-methylanilino)phenyl]benzenesulfonamide
CID 112986058
N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 2290578
3,4-dimethoxybenzenesulfonyl chloride;3,4-dimethoxy-N-(4-phenylphenyl)benzenesulfonamide;4-phenylaniline
CID 160749115
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 3801791
3,4-dimethoxy-N-[4-(2-methylanilino)phenyl]benzenesulfonamide
CID 112985917
N-(4-chloro-3-nitrophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 18278938
N-[4-(diethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 5031227
3,4-dimethoxy-N-(6-phenyl-3-pyridinyl)benzenesulfonamide
CID 110406353
N-(3,5-dimethylphenyl)-3,4-dimethoxybenzenesulfonamide
CID 4828069
3,4-difluoro-N-(3-fluoro-4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 22465638
N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3,4-dimethoxybenzenesulfonamide
CID 6494027

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[4-(2-nitrophenyl)phenyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethoxy-N-[4-(2-nitrophenyl)phenyl]benzenesulfonamide (CID 22203747) is 3,4-dimethoxy-N-[4-(2-nitrophenyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethoxy-N-[4-(2-nitrophenyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethoxy-N-[4-(2-nitrophenyl)phenyl]benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3[N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[4-(2-nitrophenyl)phenyl]benzenesulfonamide?
The InChIKey is CPCAZRQXSZEBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6S/c1-27-19-12-11-16(13-20(19)28-2)29(25,26)21-15-9-7-14(8-10-15)17-5-3-4-6-18(17)22(23)24/h3-13,21H,1-2H3.
What are the key properties of 3,4-dimethoxy-N-[4-(2-nitrophenyl)phenyl]benzenesulfonamide?
3,4-dimethoxy-N-[4-(2-nitrophenyl)phenyl]benzenesulfonamide has a molecular weight of 414.44 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[4-(2-nitrophenyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 22203747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).