N-(3,4-dimethoxyphenyl)-N-methyl-3-nitrobenzenesulfonamide

C15H16N2O6S — CID 94919629

IUPACN-(3,4-dimethoxyphenyl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C15H16N2O6S/c1-16(11-7-8-14(22-2)15(10-11)23-3)24(20,21)13-6-4-5-12(9-13)17(18)19/h4-10H,1-3H3
InChIKeyPRRCVKHYUPXURL-UHFFFAOYSA-N
MW352.37 g/mol
LogP2.44
Rot. Bonds6

About N-(3,4-dimethoxyphenyl)-N-methyl-3-nitrobenzenesulfonamide

N-(3,4-dimethoxyphenyl)-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 94919629) has the molecular formula C15H16N2O6S and a molecular weight of 352.37 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-N-methyl-3-nitrobenzenesulfonamide
PubChem CID94919629
Molecular FormulaC15H16N2O6S
Molecular Weight352.37 g/mol
Exact Mass352.07
IUPAC NameN-(3,4-dimethoxyphenyl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C15H16N2O6S/c1-16(11-7-8-14(22-2)15(10-11)23-3)24(20,21)13-6-4-5-12(9-13)17(18)19/h4-10H,1-3H3
InChIKeyPRRCVKHYUPXURL-UHFFFAOYSA-N
XLogP2.44
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 52.44
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-(3,4-dichlorophenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100523584
N-(4-bromophenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100520963
N-(3-chloro-4-methylphenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 99841938
4-methoxy-N-methyl-3-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
CID 22344731
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 100522840
2,3-dichloro-4-methoxy-N-methyl-N-(3-nitrophenyl)benzenesulfonamide
CID 99632511
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine
CID 19684836
N-(3,4-dimethoxyphenyl)-N-methyl-4-methylsulfanylbenzenesulfonamide
CID 49189865
N-[(3,4-dimethoxyphenyl)methyl]-N-(3-fluorophenyl)-3-nitrobenzenesulfonamide
CID 42841781
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-nitrobenzoate
CID 71904213
3-chloro-N-(2-chloro-5-nitrophenyl)-4-methoxy-N-methylbenzenesulfonamide
CID 100514963
N-(3-chloro-4-methoxyphenyl)-N,4-dimethyl-3-nitrobenzenesulfonamide
CID 99628913

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-N-methyl-3-nitrobenzenesulfonamide (CID 94919629) is N-(3,4-dimethoxyphenyl)-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-N-methyl-3-nitrobenzenesulfonamide is COc1ccc(N(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is PRRCVKHYUPXURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6S/c1-16(11-7-8-14(22-2)15(10-11)23-3)24(20,21)13-6-4-5-12(9-13)17(18)19/h4-10H,1-3H3.
What are the key properties of N-(3,4-dimethoxyphenyl)-N-methyl-3-nitrobenzenesulfonamide?
N-(3,4-dimethoxyphenyl)-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 352.37 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 94919629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).