N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzenesulfonamide

C15H16N2O6S — CID 2900733

IUPACN-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzenesulfonamide
SMILESCOc1ccc(OCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H16N2O6S/c1-22-13-5-7-14(8-6-13)23-10-9-16-24(20,21)15-4-2-3-12(11-15)17(18)19/h2-8,11,16H,9-10H2,1H3
InChIKeyYIWWUFILXSPOHM-UHFFFAOYSA-N
MW352.37 g/mol
LogP1.96
Rot. Bonds8

About N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzenesulfonamide

N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzenesulfonamide (PubChem CID 2900733) has the molecular formula C15H16N2O6S and a molecular weight of 352.37 g/mol. Its IUPAC name is N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzenesulfonamide
PubChem CID2900733
Molecular FormulaC15H16N2O6S
Molecular Weight352.37 g/mol
Exact Mass352.07
IUPAC NameN-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzenesulfonamide
SMILESCOc1ccc(OCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H16N2O6S/c1-22-13-5-7-14(8-6-13)23-10-9-16-24(20,21)15-4-2-3-12(11-15)17(18)19/h2-8,11,16H,9-10H2,1H3
InChIKeyYIWWUFILXSPOHM-UHFFFAOYSA-N
XLogP1.96
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine
CID 111005093
2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(3-phenoxypropyl)guanidine
CID 111417705
2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methyl]ethanamine
CID 51244377
N'-(4-methoxyphenyl)-N-methyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]ethanimidamide
CID 12032097
N-[2-(4-ethoxyphenoxy)ethyl]-4-methoxybenzenesulfonamide
CID 40753909
1-[2-(4-methoxyphenoxy)ethyl]-3-(3-nitrophenyl)urea
CID 27734408
3,5-dichloro-N-[2-(4-methoxyphenoxy)ethyl]benzenesulfonamide
CID 5018847
N-[2-(3-bromophenoxy)ethyl]-4-methoxybenzenesulfonamide
CID 113099676
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 111271565
3-nitro-N-octylbenzenesulfonamide
CID 19681347
N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-nitrobenzenesulfonamide
CID 110324856
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517273

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzenesulfonamide (CID 2900733) is N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzenesulfonamide is COc1ccc(OCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzenesulfonamide?
The InChIKey is YIWWUFILXSPOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6S/c1-22-13-5-7-14(8-6-13)23-10-9-16-24(20,21)15-4-2-3-12(11-15)17(18)19/h2-8,11,16H,9-10H2,1H3.
What are the key properties of N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzenesulfonamide?
N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzenesulfonamide has a molecular weight of 352.37 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 2900733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).