[1-(heptylsulfonylamino)-1-naphthalen-1-ylpropan-2-yl] dihydrogen phosphate

C20H30NO6PS — CID 18339871

IUPAC[1-(heptylsulfonylamino)-1-naphthalen-1-ylpropan-2-yl] dihydrogen phosphate
SMILESCCCCCCCS(=O)(=O)NC(c1cccc2ccccc12)C(C)OP(=O)(O)O
InChIInChI=1S/C20H30NO6PS/c1-3-4-5-6-9-15-29(25,26)21-20(16(2)27-28(22,23)24)19-14-10-12-17-11-7-8-13-18(17)19/h7-8,10-14,16,20-21H,3-6,9,15H2,1-2H3,(H2,22,23,24)
InChIKeyNPRUTVLSAGXERV-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.27
Rot. Bonds12

About [1-(heptylsulfonylamino)-1-naphthalen-1-ylpropan-2-yl] dihydrogen phosphate

[1-(heptylsulfonylamino)-1-naphthalen-1-ylpropan-2-yl] dihydrogen phosphate (PubChem CID 18339871) has the molecular formula C20H30NO6PS and a molecular weight of 443.50 g/mol. Its IUPAC name is [1-(heptylsulfonylamino)-1-naphthalen-1-ylpropan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[1-(heptylsulfonylamino)-1-naphthalen-1-ylpropan-2-yl] dihydrogen phosphate
PubChem CID18339871
Molecular FormulaC20H30NO6PS
Molecular Weight443.50 g/mol
Exact Mass443.15
IUPAC Name[1-(heptylsulfonylamino)-1-naphthalen-1-ylpropan-2-yl] dihydrogen phosphate
SMILESCCCCCCCS(=O)(=O)NC(c1cccc2ccccc12)C(C)OP(=O)(O)O
InChIInChI=1S/C20H30NO6PS/c1-3-4-5-6-9-15-29(25,26)21-20(16(2)27-28(22,23)24)19-14-10-12-17-11-7-8-13-18(17)19/h7-8,10-14,16,20-21H,3-6,9,15H2,1-2H3,(H2,22,23,24)
InChIKeyNPRUTVLSAGXERV-UHFFFAOYSA-N
XLogP4.27
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(heptylsulfonylamino)-1-naphthalen-1-ylpropan-2-yl] dihydrogen phosphate?
The IUPAC name of [1-(heptylsulfonylamino)-1-naphthalen-1-ylpropan-2-yl] dihydrogen phosphate (CID 18339871) is [1-(heptylsulfonylamino)-1-naphthalen-1-ylpropan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [1-(heptylsulfonylamino)-1-naphthalen-1-ylpropan-2-yl] dihydrogen phosphate?
The canonical SMILES for [1-(heptylsulfonylamino)-1-naphthalen-1-ylpropan-2-yl] dihydrogen phosphate is CCCCCCCS(=O)(=O)NC(c1cccc2ccccc12)C(C)OP(=O)(O)O.
What is the InChIKey of [1-(heptylsulfonylamino)-1-naphthalen-1-ylpropan-2-yl] dihydrogen phosphate?
The InChIKey is NPRUTVLSAGXERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30NO6PS/c1-3-4-5-6-9-15-29(25,26)21-20(16(2)27-28(22,23)24)19-14-10-12-17-11-7-8-13-18(17)19/h7-8,10-14,16,20-21H,3-6,9,15H2,1-2H3,(H2,22,23,24).
What are the key properties of [1-(heptylsulfonylamino)-1-naphthalen-1-ylpropan-2-yl] dihydrogen phosphate?
[1-(heptylsulfonylamino)-1-naphthalen-1-ylpropan-2-yl] dihydrogen phosphate has a molecular weight of 443.50 g/mol, XLogP of 4.27, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(heptylsulfonylamino)-1-naphthalen-1-ylpropan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 18339871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).