2-methyl-N-[2-(3-methylphenoxy)ethyl]-5-nitrobenzenesulfonamide

C16H18N2O5S — CID 94867300

IUPAC2-methyl-N-[2-(3-methylphenoxy)ethyl]-5-nitrobenzenesulfonamide
SMILESCc1cccc(OCCNS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1
InChIInChI=1S/C16H18N2O5S/c1-12-4-3-5-15(10-12)23-9-8-17-24(21,22)16-11-14(18(19)20)7-6-13(16)2/h3-7,10-11,17H,8-9H2,1-2H3
InChIKeyOXGKKHADNQEDEI-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.57
Rot. Bonds7

About 2-methyl-N-[2-(3-methylphenoxy)ethyl]-5-nitrobenzenesulfonamide

2-methyl-N-[2-(3-methylphenoxy)ethyl]-5-nitrobenzenesulfonamide (PubChem CID 94867300) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-methyl-N-[2-(3-methylphenoxy)ethyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-[2-(3-methylphenoxy)ethyl]-5-nitrobenzenesulfonamide
PubChem CID94867300
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name2-methyl-N-[2-(3-methylphenoxy)ethyl]-5-nitrobenzenesulfonamide
SMILESCc1cccc(OCCNS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1
InChIInChI=1S/C16H18N2O5S/c1-12-4-3-5-15(10-12)23-9-8-17-24(21,22)16-11-14(18(19)20)7-6-13(16)2/h3-7,10-11,17H,8-9H2,1-2H3
InChIKeyOXGKKHADNQEDEI-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[3-(3-methylphenoxy)propyl]-5-nitroaniline
CID 82096153
2-methyl-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-5-nitrobenzenesulfonamide
CID 2944751
2-bromo-N-[2-(3-methylphenoxy)ethyl]-4-nitroaniline
CID 63540119
4-tert-butyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 113099165
2-methoxy-5-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 8800419
4-amino-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 9158032
4-fluoro-3-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 113099147
N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide
CID 49459735
2-chloro-N-[3-(3-methylphenoxy)propyl]benzenesulfonamide
CID 46644070
N-[2-(3-methylphenoxy)ethyl]-4-methylsulfanylbenzenesulfonamide
CID 49237977
2-methyl-3-nitro-N-(2-phenoxyethyl)benzenesulfonamide
CID 35609002
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65113257

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(3-methylphenoxy)ethyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-N-[2-(3-methylphenoxy)ethyl]-5-nitrobenzenesulfonamide (CID 94867300) is 2-methyl-N-[2-(3-methylphenoxy)ethyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-[2-(3-methylphenoxy)ethyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-N-[2-(3-methylphenoxy)ethyl]-5-nitrobenzenesulfonamide is Cc1cccc(OCCNS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1.
What is the InChIKey of 2-methyl-N-[2-(3-methylphenoxy)ethyl]-5-nitrobenzenesulfonamide?
The InChIKey is OXGKKHADNQEDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-12-4-3-5-15(10-12)23-9-8-17-24(21,22)16-11-14(18(19)20)7-6-13(16)2/h3-7,10-11,17H,8-9H2,1-2H3.
What are the key properties of 2-methyl-N-[2-(3-methylphenoxy)ethyl]-5-nitrobenzenesulfonamide?
2-methyl-N-[2-(3-methylphenoxy)ethyl]-5-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 2-methyl-N-[2-(3-methylphenoxy)ethyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 94867300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).