N-[2-[methoxy(phenyl)phosphinothioyl]oxyethyl]-4-nitrobenzenesulfonamide

C15H17N2O6PS2 — CID 11384490

IUPACN-[2-[methoxy(phenyl)phosphinothioyl]oxyethyl]-4-nitrobenzenesulfonamide
SMILESCOP(=S)(OCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C15H17N2O6PS2/c1-22-24(25,14-5-3-2-4-6-14)23-12-11-16-26(20,21)15-9-7-13(8-10-15)17(18)19/h2-10,16H,11-12H2,1H3
InChIKeyBLUPMHRUCFBFPM-UHFFFAOYSA-N
MW416.42 g/mol
LogP2.17
Rot. Bonds9

About N-[2-[methoxy(phenyl)phosphinothioyl]oxyethyl]-4-nitrobenzenesulfonamide

N-[2-[methoxy(phenyl)phosphinothioyl]oxyethyl]-4-nitrobenzenesulfonamide (PubChem CID 11384490) has the molecular formula C15H17N2O6PS2 and a molecular weight of 416.42 g/mol. Its IUPAC name is N-[2-[methoxy(phenyl)phosphinothioyl]oxyethyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[methoxy(phenyl)phosphinothioyl]oxyethyl]-4-nitrobenzenesulfonamide
PubChem CID11384490
Molecular FormulaC15H17N2O6PS2
Molecular Weight416.42 g/mol
Exact Mass416.03
IUPAC NameN-[2-[methoxy(phenyl)phosphinothioyl]oxyethyl]-4-nitrobenzenesulfonamide
SMILESCOP(=S)(OCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C15H17N2O6PS2/c1-22-24(25,14-5-3-2-4-6-14)23-12-11-16-26(20,21)15-9-7-13(8-10-15)17(18)19/h2-10,16H,11-12H2,1H3
InChIKeyBLUPMHRUCFBFPM-UHFFFAOYSA-N
XLogP2.17
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 682201
N-[2-(2-methylpropoxy)ethyl]-4-nitrobenzenesulfonamide
CID 87024852
N-[2-(2-bromo-1-phenylethoxy)ethyl]-4-nitrobenzenesulfonamide
CID 135067974
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate
CID 2054576
(4-nitrophenoxy)-octoxy-phenyl-sulfanylidene-λ5-phosphane
CID 71409695
N-[(4-nitrophenyl)methyl]benzenesulfonamide
CID 15751182
bis(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane
CID 13048547
N-benzyl-N-methyl-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192886
N-[3-(2-methylpropoxy)propyl]-4-nitrobenzenesulfonamide
CID 26544689
(4-nitrophenyl)-diphenyl-sulfanylidene-λ5-phosphane
CID 71366671
N-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 4294887

Frequently Asked Questions

What is the IUPAC name of N-[2-[methoxy(phenyl)phosphinothioyl]oxyethyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-[methoxy(phenyl)phosphinothioyl]oxyethyl]-4-nitrobenzenesulfonamide (CID 11384490) is N-[2-[methoxy(phenyl)phosphinothioyl]oxyethyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[methoxy(phenyl)phosphinothioyl]oxyethyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-[methoxy(phenyl)phosphinothioyl]oxyethyl]-4-nitrobenzenesulfonamide is COP(=S)(OCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of N-[2-[methoxy(phenyl)phosphinothioyl]oxyethyl]-4-nitrobenzenesulfonamide?
The InChIKey is BLUPMHRUCFBFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N2O6PS2/c1-22-24(25,14-5-3-2-4-6-14)23-12-11-16-26(20,21)15-9-7-13(8-10-15)17(18)19/h2-10,16H,11-12H2,1H3.
What are the key properties of N-[2-[methoxy(phenyl)phosphinothioyl]oxyethyl]-4-nitrobenzenesulfonamide?
N-[2-[methoxy(phenyl)phosphinothioyl]oxyethyl]-4-nitrobenzenesulfonamide has a molecular weight of 416.42 g/mol, XLogP of 2.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[methoxy(phenyl)phosphinothioyl]oxyethyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 11384490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).