N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N,4-dimethyl-3-nitrobenzenesulfonamide

C18H22N2O6S — CID 8778170

IUPACN-[(4,5-dimethoxy-2-methylphenyl)methyl]-N,4-dimethyl-3-nitrobenzenesulfonamide
SMILESCOc1cc(C)c(CN(C)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C18H22N2O6S/c1-12-6-7-15(10-16(12)20(21)22)27(23,24)19(3)11-14-9-18(26-5)17(25-4)8-13(14)2/h6-10H,11H2,1-5H3
InChIKeyHEGZPVMUKWSGMO-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.05
Rot. Bonds7

About N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N,4-dimethyl-3-nitrobenzenesulfonamide

N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N,4-dimethyl-3-nitrobenzenesulfonamide (PubChem CID 8778170) has the molecular formula C18H22N2O6S and a molecular weight of 394.45 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N,4-dimethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-methylphenyl)methyl]-N,4-dimethyl-3-nitrobenzenesulfonamide
PubChem CID8778170
Molecular FormulaC18H22N2O6S
Molecular Weight394.45 g/mol
Exact Mass394.12
IUPAC NameN-[(4,5-dimethoxy-2-methylphenyl)methyl]-N,4-dimethyl-3-nitrobenzenesulfonamide
SMILESCOc1cc(C)c(CN(C)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C18H22N2O6S/c1-12-6-7-15(10-16(12)20(21)22)27(23,24)19(3)11-14-9-18(26-5)17(25-4)8-13(14)2/h6-10H,11H2,1-5H3
InChIKeyHEGZPVMUKWSGMO-UHFFFAOYSA-N
XLogP3.05
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.05
H-Bond Donors ≤ 50
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

N-(3-chloro-4-methoxyphenyl)-N,4-dimethyl-3-nitrobenzenesulfonamide
CID 99628913
N-(2-chloroethyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 106441904
N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-3-nitrobenzenesulfonamide
CID 39794990
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N,2,4-trimethylbenzenesulfonamide
CID 8778152
N-(2-hydroxypropyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 62333715
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 26949005
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide
CID 8797806
N-methyl-4-(methylamino)-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide
CID 7891521
4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide
CID 2836740
2,3-dichloro-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylbenzenesulfonamide
CID 8778154
N,4-dimethyl-3-nitro-N-phenylbenzenesulfonamide
CID 3323652
4-methoxy-N-methyl-N-[(2-methyl-3-nitrophenyl)methyl]benzenesulfonamide
CID 60523296

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N,4-dimethyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N,4-dimethyl-3-nitrobenzenesulfonamide (CID 8778170) is N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N,4-dimethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N,4-dimethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N,4-dimethyl-3-nitrobenzenesulfonamide is COc1cc(C)c(CN(C)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N,4-dimethyl-3-nitrobenzenesulfonamide?
The InChIKey is HEGZPVMUKWSGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6S/c1-12-6-7-15(10-16(12)20(21)22)27(23,24)19(3)11-14-9-18(26-5)17(25-4)8-13(14)2/h6-10H,11H2,1-5H3.
What are the key properties of N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N,4-dimethyl-3-nitrobenzenesulfonamide?
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N,4-dimethyl-3-nitrobenzenesulfonamide has a molecular weight of 394.45 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N,4-dimethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 8778170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).