4-methoxy-N-methyl-N-[(2-methyl-3-nitrophenyl)methyl]benzenesulfonamide

C16H18N2O5S — CID 60523296

IUPAC4-methoxy-N-methyl-N-[(2-methyl-3-nitrophenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C16H18N2O5S/c1-12-13(5-4-6-16(12)18(19)20)11-17(2)24(21,22)15-9-7-14(23-3)8-10-15/h4-10H,11H2,1-3H3
InChIKeySXITULKCRGPVMH-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.73
Rot. Bonds6

About 4-methoxy-N-methyl-N-[(2-methyl-3-nitrophenyl)methyl]benzenesulfonamide

4-methoxy-N-methyl-N-[(2-methyl-3-nitrophenyl)methyl]benzenesulfonamide (PubChem CID 60523296) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is 4-methoxy-N-methyl-N-[(2-methyl-3-nitrophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-methyl-N-[(2-methyl-3-nitrophenyl)methyl]benzenesulfonamide
PubChem CID60523296
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name4-methoxy-N-methyl-N-[(2-methyl-3-nitrophenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C16H18N2O5S/c1-12-13(5-4-6-16(12)18(19)20)11-17(2)24(21,22)15-9-7-14(23-3)8-10-15/h4-10H,11H2,1-3H3
InChIKeySXITULKCRGPVMH-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

4-ethoxy-N-methyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide
CID 34107068
N-[(2-chlorophenyl)methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 7510019
4-methoxy-N-methyl-N-[(2-methylphenyl)methyl]-2-nitrobenzenesulfonamide
CID 31070036
N-[(2,3-dichlorophenyl)methyl]-N,2-dimethyl-3-nitrobenzenesulfonamide
CID 35302707
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide
CID 8797806
N-(4-chlorophenyl)sulfonyl-N-(4-methoxyphenyl)-2-methyl-3-nitrobenzamide
CID 19219283
4-methoxy-2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 62872795
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N,4-dimethyl-3-nitrobenzenesulfonamide
CID 8778170
3-chloro-N,4-dimethyl-N-[(2-methylphenyl)methyl]-5-nitrobenzenesulfonamide
CID 8796570
3-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide
CID 34107028
4-methoxy-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide
CID 30328089
methyl 4-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]butanoate
CID 62013288

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-methyl-N-[(2-methyl-3-nitrophenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-methyl-N-[(2-methyl-3-nitrophenyl)methyl]benzenesulfonamide (CID 60523296) is 4-methoxy-N-methyl-N-[(2-methyl-3-nitrophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-methyl-N-[(2-methyl-3-nitrophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-methyl-N-[(2-methyl-3-nitrophenyl)methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)N(C)Cc2cccc([N+](=O)[O-])c2C)cc1.
What is the InChIKey of 4-methoxy-N-methyl-N-[(2-methyl-3-nitrophenyl)methyl]benzenesulfonamide?
The InChIKey is SXITULKCRGPVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-12-13(5-4-6-16(12)18(19)20)11-17(2)24(21,22)15-9-7-14(23-3)8-10-15/h4-10H,11H2,1-3H3.
What are the key properties of 4-methoxy-N-methyl-N-[(2-methyl-3-nitrophenyl)methyl]benzenesulfonamide?
4-methoxy-N-methyl-N-[(2-methyl-3-nitrophenyl)methyl]benzenesulfonamide 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-methyl-3-nitrophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 60523296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).