4-methoxy-N-methyl-3-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide

C17H20N2O8S — CID 22344731

IUPAC4-methoxy-N-methyl-3-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20N2O8S/c1-18(11-8-15(25-3)17(27-5)16(9-11)26-4)28(22,23)12-6-7-14(24-2)13(10-12)19(20)21/h6-10H,1-5H3
InChIKeyVAGKAUBNJPKSGY-UHFFFAOYSA-N
MW412.42 g/mol
LogP2.45
Rot. Bonds8

About 4-methoxy-N-methyl-3-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide

4-methoxy-N-methyl-3-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide (PubChem CID 22344731) has the molecular formula C17H20N2O8S and a molecular weight of 412.42 g/mol. Its IUPAC name is 4-methoxy-N-methyl-3-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-methyl-3-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
PubChem CID22344731
Molecular FormulaC17H20N2O8S
Molecular Weight412.42 g/mol
Exact Mass412.09
IUPAC Name4-methoxy-N-methyl-3-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20N2O8S/c1-18(11-8-15(25-3)17(27-5)16(9-11)26-4)28(22,23)12-6-7-14(24-2)13(10-12)19(20)21/h6-10H,1-5H3
InChIKeyVAGKAUBNJPKSGY-UHFFFAOYSA-N
XLogP2.45
TPSA117.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.45
H-Bond Donors ≤ 50
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'}

Analyze 4-methoxy-N-methyl-3-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,4-dimethoxyphenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 94919629
N-(3-chloro-4-methoxyphenyl)-N,4-dimethyl-3-nitrobenzenesulfonamide
CID 99628913
N-(2-chloroethyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 106441904
N-(2-hydroxypropyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 62333715
N-methyl-5-nitro-N-(3,4,5-trimethoxyphenyl)-1H-indole-3-sulfonamide
CID 90799743
N,1-dimethyl-N-(3,4,5-trimethoxyphenyl)indole-5-sulfonamide
CID 10157209
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 26949005
N-cyclopropyl-N-ethyl-4-methoxy-3-nitrobenzenesulfonamide
CID 24679110
N-[4-(diethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 5031227
1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene
CID 1380916
N,4-dimethoxy-3-nitrobenzenesulfonamide
CID 60700810
N-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
CID 91547524

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-methyl-3-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide?
The IUPAC name of 4-methoxy-N-methyl-3-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide (CID 22344731) is 4-methoxy-N-methyl-3-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-methyl-3-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-methyl-3-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(C)c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-N-methyl-3-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide?
The InChIKey is VAGKAUBNJPKSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O8S/c1-18(11-8-15(25-3)17(27-5)16(9-11)26-4)28(22,23)12-6-7-14(24-2)13(10-12)19(20)21/h6-10H,1-5H3.
What are the key properties of 4-methoxy-N-methyl-3-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide?
4-methoxy-N-methyl-3-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide has a molecular weight of 412.42 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-methyl-3-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 22344731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).