N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-nitrobenzenesulfonamide

C16H18N2O5S — CID 26544797

IUPACN-methyl-N-[2-(4-methylphenoxy)ethyl]-2-nitrobenzenesulfonamide
SMILESCc1ccc(OCCN(C)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O5S/c1-13-7-9-14(10-8-13)23-12-11-17(2)24(21,22)16-6-4-3-5-15(16)18(19)20/h3-10H,11-12H2,1-2H3
InChIKeyRKKSKNJPUNFSAW-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.60
Rot. Bonds7

About N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-nitrobenzenesulfonamide

N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-nitrobenzenesulfonamide (PubChem CID 26544797) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2-(4-methylphenoxy)ethyl]-2-nitrobenzenesulfonamide
PubChem CID26544797
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC NameN-methyl-N-[2-(4-methylphenoxy)ethyl]-2-nitrobenzenesulfonamide
SMILESCc1ccc(OCCN(C)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O5S/c1-13-7-9-14(10-8-13)23-12-11-17(2)24(21,22)16-6-4-3-5-15(16)18(19)20/h3-10H,11-12H2,1-2H3
InChIKeyRKKSKNJPUNFSAW-UHFFFAOYSA-N
XLogP2.60
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.60
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-(2-methoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 47306069
N-methyl-2-nitro-N-propylbenzenesulfonamide
CID 86867161
2-[2-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethylcarbamic acid
CID 90041316
4-chloro-N-methyl-N-[2-(4-methylphenoxy)ethyl]benzenesulfonamide
CID 26057393
N-methyl-N-[2-(4-methylphenoxy)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 46633675
3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50889885
N-methoxy-N-[6-[methoxy(methyl)amino]hexyl]-2-nitrobenzenesulfonamide
CID 163792434
N-[2-(2-fluorophenoxy)ethyl]-N,2-dimethyl-6-nitrobenzenesulfonamide
CID 55903608
N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 31794614
2-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylbenzenesulfonamide
CID 26544844
4-acetyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]benzenesulfonamide
CID 4789847
2-cyano-N-[2-(4-fluorophenoxy)ethyl]-N-methylbenzenesulfonamide
CID 26544727

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-nitrobenzenesulfonamide (CID 26544797) is N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-nitrobenzenesulfonamide is Cc1ccc(OCCN(C)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-nitrobenzenesulfonamide?
The InChIKey is RKKSKNJPUNFSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-13-7-9-14(10-8-13)23-12-11-17(2)24(21,22)16-6-4-3-5-15(16)18(19)20/h3-10H,11-12H2,1-2H3.
What are the key properties of N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-nitrobenzenesulfonamide?
N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 350.40 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 26544797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).