(4-sulfamoylphenyl)methyl 2-(2-nitrooxyethylsulfanyl)acetate

C11H14N2O7S2 — CID 25128966

IUPAC(4-sulfamoylphenyl)methyl 2-(2-nitrooxyethylsulfanyl)acetate
SMILESNS(=O)(=O)c1ccc(COC(=O)CSCCO[N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O7S2/c12-22(17,18)10-3-1-9(2-4-10)7-19-11(14)8-21-6-5-20-13(15)16/h1-4H,5-8H2,(H2,12,17,18)
InChIKeyIZBKDYWFECWGDQ-UHFFFAOYSA-N
MW350.37 g/mol
LogP0.32
Rot. Bonds9

About (4-sulfamoylphenyl)methyl 2-(2-nitrooxyethylsulfanyl)acetate

(4-sulfamoylphenyl)methyl 2-(2-nitrooxyethylsulfanyl)acetate (PubChem CID 25128966) has the molecular formula C11H14N2O7S2 and a molecular weight of 350.37 g/mol. Its IUPAC name is (4-sulfamoylphenyl)methyl 2-(2-nitrooxyethylsulfanyl)acetate.

Molecular Properties

Compound Name(4-sulfamoylphenyl)methyl 2-(2-nitrooxyethylsulfanyl)acetate
PubChem CID25128966
Molecular FormulaC11H14N2O7S2
Molecular Weight350.37 g/mol
Exact Mass350.02
IUPAC Name(4-sulfamoylphenyl)methyl 2-(2-nitrooxyethylsulfanyl)acetate
SMILESNS(=O)(=O)c1ccc(COC(=O)CSCCO[N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O7S2/c12-22(17,18)10-3-1-9(2-4-10)7-19-11(14)8-21-6-5-20-13(15)16/h1-4H,5-8H2,(H2,12,17,18)
InChIKeyIZBKDYWFECWGDQ-UHFFFAOYSA-N
XLogP0.32
TPSA138.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(4-sulfamoylphenyl) 4-nitrooxybutanoate
CID 69266223
[3-(nitrooxymethyl)phenyl] (4-sulfamoylphenyl)methyl carbonate
CID 25134102
(4-sulfamoylphenyl)methyl 2,3,4,5,6-pentafluorobenzoate
CID 11794202
(4-sulfamoylphenyl)methyl pyridine-4-carboxylate
CID 4114283
2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethoxy]ethyl]amino]acetic acid
CID 10872446
(4-methylsulfonylphenyl)methyl carbonochloridate
CID 87610432
2-[[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]acetic acid
CID 119349966
2-(2-aminoethylsulfanyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 84557592
1,3-dinitrooxypropan-2-yl 4-sulfamoylbenzoate
CID 25132396
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
1-nitrooxypropan-2-yl 4-sulfamoylbenzoate
CID 25132394
4-(2-phenylmethoxyethyl)benzenesulfonamide
CID 70517905

Frequently Asked Questions

What is the IUPAC name of (4-sulfamoylphenyl)methyl 2-(2-nitrooxyethylsulfanyl)acetate?
The IUPAC name of (4-sulfamoylphenyl)methyl 2-(2-nitrooxyethylsulfanyl)acetate (CID 25128966) is (4-sulfamoylphenyl)methyl 2-(2-nitrooxyethylsulfanyl)acetate.
What is the SMILES notation for (4-sulfamoylphenyl)methyl 2-(2-nitrooxyethylsulfanyl)acetate?
The canonical SMILES for (4-sulfamoylphenyl)methyl 2-(2-nitrooxyethylsulfanyl)acetate is NS(=O)(=O)c1ccc(COC(=O)CSCCO[N+](=O)[O-])cc1.
What is the InChIKey of (4-sulfamoylphenyl)methyl 2-(2-nitrooxyethylsulfanyl)acetate?
The InChIKey is IZBKDYWFECWGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O7S2/c12-22(17,18)10-3-1-9(2-4-10)7-19-11(14)8-21-6-5-20-13(15)16/h1-4H,5-8H2,(H2,12,17,18).
What are the key properties of (4-sulfamoylphenyl)methyl 2-(2-nitrooxyethylsulfanyl)acetate?
(4-sulfamoylphenyl)methyl 2-(2-nitrooxyethylsulfanyl)acetate has a molecular weight of 350.37 g/mol, XLogP of 0.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-sulfamoylphenyl)methyl 2-(2-nitrooxyethylsulfanyl)acetate is sourced from PubChem (CID 25128966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).