2-methyl-3-nitro-N-(2-phenoxyethyl)benzenesulfonamide

C15H16N2O5S — CID 35609002

IUPAC2-methyl-3-nitro-N-(2-phenoxyethyl)benzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)NCCOc1ccccc1
InChIInChI=1S/C15H16N2O5S/c1-12-14(17(18)19)8-5-9-15(12)23(20,21)16-10-11-22-13-6-3-2-4-7-13/h2-9,16H,10-11H2,1H3
InChIKeyOMAGRDJLIDHRIU-UHFFFAOYSA-N
MW336.37 g/mol
LogP2.26
Rot. Bonds7

About 2-methyl-3-nitro-N-(2-phenoxyethyl)benzenesulfonamide

2-methyl-3-nitro-N-(2-phenoxyethyl)benzenesulfonamide (PubChem CID 35609002) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-(2-phenoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-3-nitro-N-(2-phenoxyethyl)benzenesulfonamide
PubChem CID35609002
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC Name2-methyl-3-nitro-N-(2-phenoxyethyl)benzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)NCCOc1ccccc1
InChIInChI=1S/C15H16N2O5S/c1-12-14(17(18)19)8-5-9-15(12)23(20,21)16-10-11-22-13-6-3-2-4-7-13/h2-9,16H,10-11H2,1H3
InChIKeyOMAGRDJLIDHRIU-UHFFFAOYSA-N
XLogP2.26
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.26
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-nitro-N-(2-phenoxyethyl)benzenesulfonamide
CID 2302768
N-(2-iodoethyl)-2-methyl-3-nitrobenzenesulfonamide
CID 106442109
N-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119960164
2-methyl-3-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62664964
N-(2-naphthalen-2-yloxyethyl)-2-nitrobenzenesulfonamide
CID 26543227
2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115628675
N-[2-(cyclopropylamino)ethyl]-2-methyl-3-nitrobenzenesulfonamide
CID 62664979
N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-3-nitrobenzenesulfonamide
CID 115363056
2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616445
N-(5-hydroxy-4-methylpentyl)-2-methyl-3-nitrobenzenesulfonamide
CID 103858939
2-amino-N-(2-phenoxyethyl)benzenesulfonamide;hydrochloride
CID 126467495
2-methyl-N-[2-(3-methylphenoxy)ethyl]-5-nitrobenzenesulfonamide
CID 94867300

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-(2-phenoxyethyl)benzenesulfonamide?
The IUPAC name of 2-methyl-3-nitro-N-(2-phenoxyethyl)benzenesulfonamide (CID 35609002) is 2-methyl-3-nitro-N-(2-phenoxyethyl)benzenesulfonamide.
What is the SMILES notation for 2-methyl-3-nitro-N-(2-phenoxyethyl)benzenesulfonamide?
The canonical SMILES for 2-methyl-3-nitro-N-(2-phenoxyethyl)benzenesulfonamide is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)NCCOc1ccccc1.
What is the InChIKey of 2-methyl-3-nitro-N-(2-phenoxyethyl)benzenesulfonamide?
The InChIKey is OMAGRDJLIDHRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-12-14(17(18)19)8-5-9-15(12)23(20,21)16-10-11-22-13-6-3-2-4-7-13/h2-9,16H,10-11H2,1H3.
What are the key properties of 2-methyl-3-nitro-N-(2-phenoxyethyl)benzenesulfonamide?
2-methyl-3-nitro-N-(2-phenoxyethyl)benzenesulfonamide has a molecular weight of 336.37 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-(2-phenoxyethyl)benzenesulfonamide is sourced from PubChem (CID 35609002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).