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

C23H38NO6PS — CID 90778296

IUPACethane;[1-(heptylsulfonylamino)-2-methyl-1-naphthalen-2-ylpropan-2-yl] dihydrogen phosphate
SMILESCC.CCCCCCCS(=O)(=O)NC(c1ccc2ccccc2c1)C(C)(C)OP(=O)(O)O
InChIInChI=1S/C21H32NO6PS.C2H6/c1-4-5-6-7-10-15-30(26,27)22-20(21(2,3)28-29(23,24)25)19-14-13-17-11-8-9-12-18(17)16-19;1-2/h8-9,11-14,16,20,22H,4-7,10,15H2,1-3H3,(H2,23,24,25);1-2H3
InChIKeyMSJGYMUVLRYLTK-UHFFFAOYSA-N
MW487.60 g/mol
LogP5.68
Rot. Bonds12

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

ethane;[1-(heptylsulfonylamino)-2-methyl-1-naphthalen-2-ylpropan-2-yl] dihydrogen phosphate (PubChem CID 90778296) has the molecular formula C23H38NO6PS and a molecular weight of 487.60 g/mol. Its IUPAC name is ethane;[1-(heptylsulfonylamino)-2-methyl-1-naphthalen-2-ylpropan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Nameethane;[1-(heptylsulfonylamino)-2-methyl-1-naphthalen-2-ylpropan-2-yl] dihydrogen phosphate
PubChem CID90778296
Molecular FormulaC23H38NO6PS
Molecular Weight487.60 g/mol
Exact Mass487.22
IUPAC Nameethane;[1-(heptylsulfonylamino)-2-methyl-1-naphthalen-2-ylpropan-2-yl] dihydrogen phosphate
SMILESCC.CCCCCCCS(=O)(=O)NC(c1ccc2ccccc2c1)C(C)(C)OP(=O)(O)O
InChIInChI=1S/C21H32NO6PS.C2H6/c1-4-5-6-7-10-15-30(26,27)22-20(21(2,3)28-29(23,24)25)19-14-13-17-11-8-9-12-18(17)16-19;1-2/h8-9,11-14,16,20,22H,4-7,10,15H2,1-3H3,(H2,23,24,25);1-2H3
InChIKeyMSJGYMUVLRYLTK-UHFFFAOYSA-N
XLogP5.68
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.68
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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Related Compounds

[1-(heptylsulfonylamino)-2-methyl-1-naphthalen-1-ylpropan-2-yl] dihydrogen phosphate
CID 18339867
[1-(heptylsulfonylamino)-1-naphthalen-2-ylpropan-2-yl] dihydrogen phosphate
CID 18339872
2-methoxy-2-methyl-1-naphthalen-2-yl-N-propylpropan-1-amine
CID 79196999
2,2-dimethyl-1-naphthalen-2-yl-N-propylbutan-1-amine
CID 115851112
N-(2-amino-1-naphthalen-2-ylethyl)butane-1-sulfonamide;hydrochloride
CID 120584320
[1-(heptylsulfonylamino)-1-naphthalen-1-ylpropan-2-yl] dihydrogen phosphate
CID 18339871
2,2-dimethyl-1-naphthalen-2-yl-N-propylpropan-1-amine
CID 63413588
2-amino-2-naphthalen-2-ylethanesulfonic acid;ethane
CID 142982277
[2-methyl-1-(octanethioylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate
CID 18339844
ethane;[1-(heptylsulfonylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate
CID 91133736
N-[(1R)-1-naphthalen-2-ylethyl]octan-1-amine
CID 166642930
[4-(hexylsulfonylamino)-1,3-dihydroxy-2-phenylmethoxydecyl]phosphonic acid
CID 67677785

Frequently Asked Questions

What is the IUPAC name of ethane;[1-(heptylsulfonylamino)-2-methyl-1-naphthalen-2-ylpropan-2-yl] dihydrogen phosphate?
The IUPAC name of ethane;[1-(heptylsulfonylamino)-2-methyl-1-naphthalen-2-ylpropan-2-yl] dihydrogen phosphate (CID 90778296) is ethane;[1-(heptylsulfonylamino)-2-methyl-1-naphthalen-2-ylpropan-2-yl] dihydrogen phosphate.
What is the SMILES notation for ethane;[1-(heptylsulfonylamino)-2-methyl-1-naphthalen-2-ylpropan-2-yl] dihydrogen phosphate?
The canonical SMILES for ethane;[1-(heptylsulfonylamino)-2-methyl-1-naphthalen-2-ylpropan-2-yl] dihydrogen phosphate is CC.CCCCCCCS(=O)(=O)NC(c1ccc2ccccc2c1)C(C)(C)OP(=O)(O)O.
What is the InChIKey of ethane;[1-(heptylsulfonylamino)-2-methyl-1-naphthalen-2-ylpropan-2-yl] dihydrogen phosphate?
The InChIKey is MSJGYMUVLRYLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32NO6PS.C2H6/c1-4-5-6-7-10-15-30(26,27)22-20(21(2,3)28-29(23,24)25)19-14-13-17-11-8-9-12-18(17)16-19;1-2/h8-9,11-14,16,20,22H,4-7,10,15H2,1-3H3,(H2,23,24,25);1-2H3.
What are the key properties of ethane;[1-(heptylsulfonylamino)-2-methyl-1-naphthalen-2-ylpropan-2-yl] dihydrogen phosphate?
ethane;[1-(heptylsulfonylamino)-2-methyl-1-naphthalen-2-ylpropan-2-yl] dihydrogen phosphate has a molecular weight of 487.60 g/mol, XLogP of 5.68, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[1-(heptylsulfonylamino)-2-methyl-1-naphthalen-2-ylpropan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 90778296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).