4-methoxy-N-methyl-N-[(2-methylphenyl)methyl]-2-nitrobenzenesulfonamide

C16H18N2O5S — CID 31070036

IUPAC4-methoxy-N-methyl-N-[(2-methylphenyl)methyl]-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2ccccc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O5S/c1-12-6-4-5-7-13(12)11-17(2)24(21,22)16-9-8-14(23-3)10-15(16)18(19)20/h4-10H,11H2,1-3H3
InChIKeyZYDDGINVFGCFEF-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.73
Rot. Bonds6

About 4-methoxy-N-methyl-N-[(2-methylphenyl)methyl]-2-nitrobenzenesulfonamide

4-methoxy-N-methyl-N-[(2-methylphenyl)methyl]-2-nitrobenzenesulfonamide (PubChem CID 31070036) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is 4-methoxy-N-methyl-N-[(2-methylphenyl)methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-methyl-N-[(2-methylphenyl)methyl]-2-nitrobenzenesulfonamide
PubChem CID31070036
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name4-methoxy-N-methyl-N-[(2-methylphenyl)methyl]-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2ccccc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O5S/c1-12-6-4-5-7-13(12)11-17(2)24(21,22)16-9-8-14(23-3)10-15(16)18(19)20/h4-10H,11H2,1-3H3
InChIKeyZYDDGINVFGCFEF-UHFFFAOYSA-N
XLogP2.73
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-difluorophenyl)methyl]-4-methoxy-N-methyl-2-nitrobenzenesulfonamide
CID 55556018
N-benzyl-4-methoxy-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 31066402
N-(2-ethyl-6-methylphenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18151538
4-methoxy-N-methyl-N-[(2-methyl-3-nitrophenyl)methyl]benzenesulfonamide
CID 60523296
N-(1-hydroxypropan-2-yl)-4-methoxy-N-methyl-2-nitrobenzenesulfonamide
CID 115776367
N,2,5-trimethyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide
CID 34107036
3-chloro-N,4-dimethyl-N-[(2-methylphenyl)methyl]-5-nitrobenzenesulfonamide
CID 8796570
N-methyl-4-(methylamino)-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide
CID 7891521
2-methoxy-N,5-dimethyl-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 8796550
sodium 4-methoxy-2-nitrobenzenesulfonate
CID 112704965
N-[(2-fluorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 31068793
4-methoxy-N-methyl-2-nitro-N-(1-thiophen-2-ylethyl)benzenesulfonamide
CID 55512730

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-methyl-N-[(2-methylphenyl)methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of 4-methoxy-N-methyl-N-[(2-methylphenyl)methyl]-2-nitrobenzenesulfonamide (CID 31070036) is 4-methoxy-N-methyl-N-[(2-methylphenyl)methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-methyl-N-[(2-methylphenyl)methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 4-methoxy-N-methyl-N-[(2-methylphenyl)methyl]-2-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)Cc2ccccc2C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-N-methyl-N-[(2-methylphenyl)methyl]-2-nitrobenzenesulfonamide?
The InChIKey is ZYDDGINVFGCFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-12-6-4-5-7-13(12)11-17(2)24(21,22)16-9-8-14(23-3)10-15(16)18(19)20/h4-10H,11H2,1-3H3.
What are the key properties of 4-methoxy-N-methyl-N-[(2-methylphenyl)methyl]-2-nitrobenzenesulfonamide?
4-methoxy-N-methyl-N-[(2-methylphenyl)methyl]-2-nitrobenzenesulfonamide has a molecular weight of 350.40 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-methyl-N-[(2-methylphenyl)methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 31070036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).