4-[(3,4-dimethoxyphenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide

C19H25N3O6S — CID 9283136

IUPAC4-[(3,4-dimethoxyphenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NCc2ccc(OC)c(OC)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H25N3O6S/c1-5-21(6-2)29(25,26)15-8-9-16(17(12-15)22(23)24)20-13-14-7-10-18(27-3)19(11-14)28-4/h7-12,20H,5-6,13H2,1-4H3
InChIKeyFTARGSOVRHFCDE-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.25
Rot. Bonds10

About 4-[(3,4-dimethoxyphenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide

4-[(3,4-dimethoxyphenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide (PubChem CID 9283136) has the molecular formula C19H25N3O6S and a molecular weight of 423.49 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyphenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(3,4-dimethoxyphenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
PubChem CID9283136
Molecular FormulaC19H25N3O6S
Molecular Weight423.49 g/mol
Exact Mass423.15
IUPAC Name4-[(3,4-dimethoxyphenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NCc2ccc(OC)c(OC)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H25N3O6S/c1-5-21(6-2)29(25,26)15-8-9-16(17(12-15)22(23)24)20-13-14-7-10-18(27-3)19(11-14)28-4/h7-12,20H,5-6,13H2,1-4H3
InChIKeyFTARGSOVRHFCDE-UHFFFAOYSA-N
XLogP3.25
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.25
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,N-diethyl-4-[(3-methoxy-4-propoxyphenyl)methylamino]-3-nitrobenzenesulfonamide
CID 46410826
4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26455517
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide
CID 8801352
4-[2-[1-(3,4-dimethoxyphenyl)propylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 3701494
N,N-diethyl-3-nitro-4-[(2Z)-2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 6076366
N-[(4-butoxy-3-methoxyphenyl)methyl]-2,4-dinitroaniline
CID 46762297
1-[[4-(diethylsulfamoyl)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38168942
N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide
CID 9281040
2-[4-(diethylsulfamoyl)phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 28554472
4-[2-[1-(2,5-dimethoxyphenyl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 5037866
N,N-diethyl-4-[(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6150101
N,N-diethyl-4-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135599024

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyphenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(3,4-dimethoxyphenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide (CID 9283136) is 4-[(3,4-dimethoxyphenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(3,4-dimethoxyphenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(3,4-dimethoxyphenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(NCc2ccc(OC)c(OC)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(3,4-dimethoxyphenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide?
The InChIKey is FTARGSOVRHFCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6S/c1-5-21(6-2)29(25,26)15-8-9-16(17(12-15)22(23)24)20-13-14-7-10-18(27-3)19(11-14)28-4/h7-12,20H,5-6,13H2,1-4H3.
What are the key properties of 4-[(3,4-dimethoxyphenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide?
4-[(3,4-dimethoxyphenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide has a molecular weight of 423.49 g/mol, XLogP of 3.25, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyphenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9283136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).