ethane;[1-(heptylsulfonylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate

C17H33N2O6PS — CID 91133736

IUPACethane;[1-(heptylsulfonylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate
SMILESCC.CCCCCCCS(=O)(=O)NC(c1cccnc1)C(C)OP(=O)(O)O
InChIInChI=1S/C15H27N2O6PS.C2H6/c1-3-4-5-6-7-11-25(21,22)17-15(13(2)23-24(18,19)20)14-9-8-10-16-12-14;1-2/h8-10,12-13,15,17H,3-7,11H2,1-2H3,(H2,18,19,20);1-2H3
InChIKeyGDEOGMLXMYBTQR-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.54
Rot. Bonds12

About ethane;[1-(heptylsulfonylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate

ethane;[1-(heptylsulfonylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate (PubChem CID 91133736) has the molecular formula C17H33N2O6PS and a molecular weight of 424.50 g/mol. Its IUPAC name is ethane;[1-(heptylsulfonylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Nameethane;[1-(heptylsulfonylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate
PubChem CID91133736
Molecular FormulaC17H33N2O6PS
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Nameethane;[1-(heptylsulfonylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate
SMILESCC.CCCCCCCS(=O)(=O)NC(c1cccnc1)C(C)OP(=O)(O)O
InChIInChI=1S/C15H27N2O6PS.C2H6/c1-3-4-5-6-7-11-25(21,22)17-15(13(2)23-24(18,19)20)14-9-8-10-16-12-14;1-2/h8-10,12-13,15,17H,3-7,11H2,1-2H3,(H2,18,19,20);1-2H3
InChIKeyGDEOGMLXMYBTQR-UHFFFAOYSA-N
XLogP3.54
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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[1-(heptylsulfonylamino)-1-naphthalen-1-ylpropan-2-yl] dihydrogen phosphate
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ethane;[1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate
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2-chloro-N-[(1S)-1-pyridin-3-ylethyl]ethanesulfonamide
CID 107858694
2-hydroxy-N-(1-pyridin-3-ylethyl)ethanesulfonamide
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ethane;[2-(octanoylamino)-2-pyridin-3-ylethyl] dihydrogen phosphate
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2-methyl-N-propyl-1-pyridin-3-ylbutan-1-amine
CID 63716862
2-(propan-2-ylamino)-N-(1-pyridin-3-ylethyl)ethanesulfonamide
CID 54972222
N-[(1R)-1-pyridin-3-ylethyl]heptan-1-amine
CID 81407138
N-[(1S)-1-pyridin-3-ylethyl]nonan-1-amine
CID 81404154
[2-methyl-1-(octanethioylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate
CID 18339844
1-ethylsulfonyl-N-[(1S)-1-pyridin-3-ylethyl]propan-2-amine
CID 113350765

Frequently Asked Questions

What is the IUPAC name of ethane;[1-(heptylsulfonylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate?
The IUPAC name of ethane;[1-(heptylsulfonylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate (CID 91133736) is ethane;[1-(heptylsulfonylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate.
What is the SMILES notation for ethane;[1-(heptylsulfonylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate?
The canonical SMILES for ethane;[1-(heptylsulfonylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate is CC.CCCCCCCS(=O)(=O)NC(c1cccnc1)C(C)OP(=O)(O)O.
What is the InChIKey of ethane;[1-(heptylsulfonylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate?
The InChIKey is GDEOGMLXMYBTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N2O6PS.C2H6/c1-3-4-5-6-7-11-25(21,22)17-15(13(2)23-24(18,19)20)14-9-8-10-16-12-14;1-2/h8-10,12-13,15,17H,3-7,11H2,1-2H3,(H2,18,19,20);1-2H3.
What are the key properties of ethane;[1-(heptylsulfonylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate?
ethane;[1-(heptylsulfonylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate has a molecular weight of 424.50 g/mol, XLogP of 3.54, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[1-(heptylsulfonylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 91133736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).