N-[2-methoxy-2-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide

C16H18N2O5S — CID 90598879

IUPACN-[2-methoxy-2-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
SMILESCOC(CNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1C
InChIInChI=1S/C16H18N2O5S/c1-12-7-3-4-8-13(12)15(23-2)11-17-24(21,22)16-10-6-5-9-14(16)18(19)20/h3-10,15,17H,11H2,1-2H3
InChIKeySHGDOOWUSBJPKU-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.57
Rot. Bonds7

About N-[2-methoxy-2-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide

N-[2-methoxy-2-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide (PubChem CID 90598879) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is N-[2-methoxy-2-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-methoxy-2-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
PubChem CID90598879
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC NameN-[2-methoxy-2-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
SMILESCOC(CNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1C
InChIInChI=1S/C16H18N2O5S/c1-12-7-3-4-8-13(12)15(23-2)11-17-24(21,22)16-10-6-5-9-14(16)18(19)20/h3-10,15,17H,11H2,1-2H3
InChIKeySHGDOOWUSBJPKU-UHFFFAOYSA-N
XLogP2.57
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
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-methoxy-2-(2-methylphenyl)ethyl]-4-methylbenzenesulfonamide
CID 90598840
3-chloro-N-[2-methoxy-2-(2-methylphenyl)ethyl]-2-methylbenzenesulfonamide
CID 71810536
5-chloro-2-methoxy-N-[2-methoxy-2-(2-methylphenyl)ethyl]benzenesulfonamide
CID 90598909
N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 42999446
2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide
CID 3749746
2,4-dimethoxy-N-[2-methoxy-2-(2-methylphenyl)ethyl]benzenesulfonamide
CID 90598905
N-[2-methoxy-2-(2-methylphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 90598910
N-[2-methoxy-2-(2-methylphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 90598746
3-fluoro-4-methoxy-N-[2-methoxy-2-(2-methylphenyl)ethyl]benzenesulfonamide
CID 71810535
N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 62969091
N-(2-methylpentyl)-2-nitrobenzenesulfonamide
CID 11380631
N-[(2S)-2-methoxy-2-(2-methylphenyl)ethyl]-1-phenylmethanesulfonamide
CID 97417781

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-2-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[2-methoxy-2-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide (CID 90598879) is N-[2-methoxy-2-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-methoxy-2-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-methoxy-2-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide is COC(CNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1C.
What is the InChIKey of N-[2-methoxy-2-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide?
The InChIKey is SHGDOOWUSBJPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-12-7-3-4-8-13(12)15(23-2)11-17-24(21,22)16-10-6-5-9-14(16)18(19)20/h3-10,15,17H,11H2,1-2H3.
What are the key properties of N-[2-methoxy-2-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide?
N-[2-methoxy-2-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 350.40 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-2-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 90598879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).