[1-[4-(butylcarbamoylsulfamoyl)phenoxy]-3-nitrooxypropan-2-yl] nitrate

C14H20N4O10S — CID 71457044

IUPAC[1-[4-(butylcarbamoylsulfamoyl)phenoxy]-3-nitrooxypropan-2-yl] nitrate
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(OCC(CO[N+](=O)[O-])O[N+](=O)[O-])cc1
InChIInChI=1S/C14H20N4O10S/c1-2-3-8-15-14(19)16-29(24,25)13-6-4-11(5-7-13)26-9-12(28-18(22)23)10-27-17(20)21/h4-7,12H,2-3,8-10H2,1H3,(H2,15,16,19)
InChIKeyOHNPPLSPFFEZKL-UHFFFAOYSA-N
MW436.40 g/mol
LogP0.64
Rot. Bonds13

About [1-[4-(butylcarbamoylsulfamoyl)phenoxy]-3-nitrooxypropan-2-yl] nitrate

[1-[4-(butylcarbamoylsulfamoyl)phenoxy]-3-nitrooxypropan-2-yl] nitrate (PubChem CID 71457044) has the molecular formula C14H20N4O10S and a molecular weight of 436.40 g/mol. Its IUPAC name is [1-[4-(butylcarbamoylsulfamoyl)phenoxy]-3-nitrooxypropan-2-yl] nitrate.

Molecular Properties

Compound Name[1-[4-(butylcarbamoylsulfamoyl)phenoxy]-3-nitrooxypropan-2-yl] nitrate
PubChem CID71457044
Molecular FormulaC14H20N4O10S
Molecular Weight436.40 g/mol
Exact Mass436.09
IUPAC Name[1-[4-(butylcarbamoylsulfamoyl)phenoxy]-3-nitrooxypropan-2-yl] nitrate
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(OCC(CO[N+](=O)[O-])O[N+](=O)[O-])cc1
InChIInChI=1S/C14H20N4O10S/c1-2-3-8-15-14(19)16-29(24,25)13-6-4-11(5-7-13)26-9-12(28-18(22)23)10-27-17(20)21/h4-7,12H,2-3,8-10H2,1H3,(H2,15,16,19)
InChIKeyOHNPPLSPFFEZKL-UHFFFAOYSA-N
XLogP0.64
TPSA189.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of [1-[4-(butylcarbamoylsulfamoyl)phenoxy]-3-nitrooxypropan-2-yl] nitrate?
The IUPAC name of [1-[4-(butylcarbamoylsulfamoyl)phenoxy]-3-nitrooxypropan-2-yl] nitrate (CID 71457044) is [1-[4-(butylcarbamoylsulfamoyl)phenoxy]-3-nitrooxypropan-2-yl] nitrate.
What is the SMILES notation for [1-[4-(butylcarbamoylsulfamoyl)phenoxy]-3-nitrooxypropan-2-yl] nitrate?
The canonical SMILES for [1-[4-(butylcarbamoylsulfamoyl)phenoxy]-3-nitrooxypropan-2-yl] nitrate is CCCCNC(=O)NS(=O)(=O)c1ccc(OCC(CO[N+](=O)[O-])O[N+](=O)[O-])cc1.
What is the InChIKey of [1-[4-(butylcarbamoylsulfamoyl)phenoxy]-3-nitrooxypropan-2-yl] nitrate?
The InChIKey is OHNPPLSPFFEZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O10S/c1-2-3-8-15-14(19)16-29(24,25)13-6-4-11(5-7-13)26-9-12(28-18(22)23)10-27-17(20)21/h4-7,12H,2-3,8-10H2,1H3,(H2,15,16,19).
What are the key properties of [1-[4-(butylcarbamoylsulfamoyl)phenoxy]-3-nitrooxypropan-2-yl] nitrate?
[1-[4-(butylcarbamoylsulfamoyl)phenoxy]-3-nitrooxypropan-2-yl] nitrate has a molecular weight of 436.40 g/mol, XLogP of 0.64, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(butylcarbamoylsulfamoyl)phenoxy]-3-nitrooxypropan-2-yl] nitrate is sourced from PubChem (CID 71457044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).