4-methoxy-N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide

C16H18N2O5S — CID 51330818

IUPAC4-methoxy-N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)c2ccccc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O5S/c1-11-6-4-5-7-14(11)12(2)17-24(21,22)16-9-8-13(23-3)10-15(16)18(19)20/h4-10,12,17H,1-3H3
InChIKeyRBNCCCSBFYOFJE-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.95
Rot. Bonds6

About 4-methoxy-N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide

4-methoxy-N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide (PubChem CID 51330818) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is 4-methoxy-N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
PubChem CID51330818
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name4-methoxy-N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)c2ccccc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O5S/c1-11-6-4-5-7-14(11)12(2)17-24(21,22)16-9-8-13(23-3)10-15(16)18(19)20/h4-10,12,17H,1-3H3
InChIKeyRBNCCCSBFYOFJE-UHFFFAOYSA-N
XLogP2.95
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.95
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-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 42999446
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 86931208
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 9190468
N-(1-hydroxypropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 43502283
4-methoxy-N-(2-methylsulfanylphenyl)-2-nitrobenzenesulfonamide
CID 18148049
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-nitrobenzenesulfonamide
CID 79245918
methyl (2R,3R)-3-[(4-methoxy-2-nitrophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate
CID 96527787
4-methoxy-2-nitro-N-(3-oxopentan-2-yl)benzenesulfonamide
CID 64994519
2-nitro-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide
CID 133217921
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 27665299
N-(2-ethyl-6-methylphenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18151538
N-(2,6-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148013

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of 4-methoxy-N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide (CID 51330818) is 4-methoxy-N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)NC(C)c2ccccc2C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide?
The InChIKey is RBNCCCSBFYOFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-11-6-4-5-7-14(11)12(2)17-24(21,22)16-9-8-13(23-3)10-15(16)18(19)20/h4-10,12,17H,1-3H3.
What are the key properties of 4-methoxy-N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide?
4-methoxy-N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 350.40 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 51330818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).