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

C21H32NO6PS — CID 18339867

IUPAC[1-(heptylsulfonylamino)-2-methyl-1-naphthalen-1-ylpropan-2-yl] dihydrogen phosphate
SMILESCCCCCCCS(=O)(=O)NC(c1cccc2ccccc12)C(C)(C)OP(=O)(O)O
InChIInChI=1S/C21H32NO6PS/c1-4-5-6-7-10-16-30(26,27)22-20(21(2,3)28-29(23,24)25)19-15-11-13-17-12-8-9-14-18(17)19/h8-9,11-15,20,22H,4-7,10,16H2,1-3H3,(H2,23,24,25)
InChIKeyMIDSSQDWAWEAFW-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.66
Rot. Bonds12

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

[1-(heptylsulfonylamino)-2-methyl-1-naphthalen-1-ylpropan-2-yl] dihydrogen phosphate (PubChem CID 18339867) has the molecular formula C21H32NO6PS and a molecular weight of 457.53 g/mol. Its IUPAC name is [1-(heptylsulfonylamino)-2-methyl-1-naphthalen-1-ylpropan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[1-(heptylsulfonylamino)-2-methyl-1-naphthalen-1-ylpropan-2-yl] dihydrogen phosphate
PubChem CID18339867
Molecular FormulaC21H32NO6PS
Molecular Weight457.53 g/mol
Exact Mass457.17
IUPAC Name[1-(heptylsulfonylamino)-2-methyl-1-naphthalen-1-ylpropan-2-yl] dihydrogen phosphate
SMILESCCCCCCCS(=O)(=O)NC(c1cccc2ccccc12)C(C)(C)OP(=O)(O)O
InChIInChI=1S/C21H32NO6PS/c1-4-5-6-7-10-16-30(26,27)22-20(21(2,3)28-29(23,24)25)19-15-11-13-17-12-8-9-14-18(17)19/h8-9,11-15,20,22H,4-7,10,16H2,1-3H3,(H2,23,24,25)
InChIKeyMIDSSQDWAWEAFW-UHFFFAOYSA-N
XLogP4.66
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.66
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)-2-methyl-1-naphthalen-1-ylpropan-2-yl] dihydrogen phosphate?
The IUPAC name of [1-(heptylsulfonylamino)-2-methyl-1-naphthalen-1-ylpropan-2-yl] dihydrogen phosphate (CID 18339867) is [1-(heptylsulfonylamino)-2-methyl-1-naphthalen-1-ylpropan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [1-(heptylsulfonylamino)-2-methyl-1-naphthalen-1-ylpropan-2-yl] dihydrogen phosphate?
The canonical SMILES for [1-(heptylsulfonylamino)-2-methyl-1-naphthalen-1-ylpropan-2-yl] dihydrogen phosphate is CCCCCCCS(=O)(=O)NC(c1cccc2ccccc12)C(C)(C)OP(=O)(O)O.
What is the InChIKey of [1-(heptylsulfonylamino)-2-methyl-1-naphthalen-1-ylpropan-2-yl] dihydrogen phosphate?
The InChIKey is MIDSSQDWAWEAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32NO6PS/c1-4-5-6-7-10-16-30(26,27)22-20(21(2,3)28-29(23,24)25)19-15-11-13-17-12-8-9-14-18(17)19/h8-9,11-15,20,22H,4-7,10,16H2,1-3H3,(H2,23,24,25).
What are the key properties of [1-(heptylsulfonylamino)-2-methyl-1-naphthalen-1-ylpropan-2-yl] dihydrogen phosphate?
[1-(heptylsulfonylamino)-2-methyl-1-naphthalen-1-ylpropan-2-yl] dihydrogen phosphate has a molecular weight of 457.53 g/mol, XLogP of 4.66, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(heptylsulfonylamino)-2-methyl-1-naphthalen-1-ylpropan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 18339867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).