2-[2-[[4-(hydroxymethyl)phenyl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate

C11H14N2O7S2 — CID 25129673

IUPAC2-[2-[[4-(hydroxymethyl)phenyl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate
SMILESO=C(CSCCO[N+](=O)[O-])NS(=O)(=O)c1ccc(CO)cc1
InChIInChI=1S/C11H14N2O7S2/c14-7-9-1-3-10(4-2-9)22(18,19)12-11(15)8-21-6-5-20-13(16)17/h1-4,14H,5-8H2,(H,12,15)
InChIKeyQUVUJYZVDCPEBB-UHFFFAOYSA-N
MW350.37 g/mol
LogP-0.07
Rot. Bonds9

About 2-[2-[[4-(hydroxymethyl)phenyl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate

2-[2-[[4-(hydroxymethyl)phenyl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate (PubChem CID 25129673) has the molecular formula C11H14N2O7S2 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-[2-[[4-(hydroxymethyl)phenyl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate.

Molecular Properties

Compound Name2-[2-[[4-(hydroxymethyl)phenyl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate
PubChem CID25129673
Molecular FormulaC11H14N2O7S2
Molecular Weight350.37 g/mol
Exact Mass350.02
IUPAC Name2-[2-[[4-(hydroxymethyl)phenyl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate
SMILESO=C(CSCCO[N+](=O)[O-])NS(=O)(=O)c1ccc(CO)cc1
InChIInChI=1S/C11H14N2O7S2/c14-7-9-1-3-10(4-2-9)22(18,19)12-11(15)8-21-6-5-20-13(16)17/h1-4,14H,5-8H2,(H,12,15)
InChIKeyQUVUJYZVDCPEBB-UHFFFAOYSA-N
XLogP-0.07
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
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)methyl 2-(2-nitrooxyethylsulfanyl)acetate
CID 25128966
2-(3-cyanopropylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide
CID 96695390
N-(4-methoxyphenyl)sulfonyl-2-pyridin-4-ylsulfanylacetamide
CID 99808957
2-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonylacetamide
CID 56683687
4-(hydroxymethyl)benzenesulfonic acid;methanesulfonic acid
CID 166731783
2-[2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 7747387
1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-[4-(hydroxymethyl)phenyl]sulfonylurea
CID 44582376
N-(4-nitrophenyl)sulfonyl-3-phenylmethoxypropanamide
CID 156816970
N-[4-(acetylsulfamoyl)phenyl]-2-(2-aminoethylsulfanyl)acetamide
CID 84553115
[4-[[4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]phenyl]sulfonylamino]-4-oxobutyl] nitrate
CID 10311168
[4-[4-(hydroxymethyl)phenyl]sulfonylphenyl]methanol
CID 572397
3-amino-N-[4-(2-aminoethyl)phenyl]sulfonylpropanamide
CID 110839421

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(hydroxymethyl)phenyl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate?
The IUPAC name of 2-[2-[[4-(hydroxymethyl)phenyl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate (CID 25129673) is 2-[2-[[4-(hydroxymethyl)phenyl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate.
What is the SMILES notation for 2-[2-[[4-(hydroxymethyl)phenyl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate?
The canonical SMILES for 2-[2-[[4-(hydroxymethyl)phenyl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate is O=C(CSCCO[N+](=O)[O-])NS(=O)(=O)c1ccc(CO)cc1.
What is the InChIKey of 2-[2-[[4-(hydroxymethyl)phenyl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate?
The InChIKey is QUVUJYZVDCPEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O7S2/c14-7-9-1-3-10(4-2-9)22(18,19)12-11(15)8-21-6-5-20-13(16)17/h1-4,14H,5-8H2,(H,12,15).
What are the key properties of 2-[2-[[4-(hydroxymethyl)phenyl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate?
2-[2-[[4-(hydroxymethyl)phenyl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate has a molecular weight of 350.37 g/mol, XLogP of -0.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(hydroxymethyl)phenyl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate is sourced from PubChem (CID 25129673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).