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

C20H30NO6PS — CID 18339872

IUPAC[1-(heptylsulfonylamino)-1-naphthalen-2-ylpropan-2-yl] dihydrogen phosphate
SMILESCCCCCCCS(=O)(=O)NC(c1ccc2ccccc2c1)C(C)OP(=O)(O)O
InChIInChI=1S/C20H30NO6PS/c1-3-4-5-6-9-14-29(25,26)21-20(16(2)27-28(22,23)24)19-13-12-17-10-7-8-11-18(17)15-19/h7-8,10-13,15-16,20-21H,3-6,9,14H2,1-2H3,(H2,22,23,24)
InChIKeyUPLLHAGZNCPSIU-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.27
Rot. Bonds12

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

[1-(heptylsulfonylamino)-1-naphthalen-2-ylpropan-2-yl] dihydrogen phosphate (PubChem CID 18339872) has the molecular formula C20H30NO6PS and a molecular weight of 443.50 g/mol. Its IUPAC name is [1-(heptylsulfonylamino)-1-naphthalen-2-ylpropan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[1-(heptylsulfonylamino)-1-naphthalen-2-ylpropan-2-yl] dihydrogen phosphate
PubChem CID18339872
Molecular FormulaC20H30NO6PS
Molecular Weight443.50 g/mol
Exact Mass443.15
IUPAC Name[1-(heptylsulfonylamino)-1-naphthalen-2-ylpropan-2-yl] dihydrogen phosphate
SMILESCCCCCCCS(=O)(=O)NC(c1ccc2ccccc2c1)C(C)OP(=O)(O)O
InChIInChI=1S/C20H30NO6PS/c1-3-4-5-6-9-14-29(25,26)21-20(16(2)27-28(22,23)24)19-13-12-17-10-7-8-11-18(17)15-19/h7-8,10-13,15-16,20-21H,3-6,9,14H2,1-2H3,(H2,22,23,24)
InChIKeyUPLLHAGZNCPSIU-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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Related Compounds

[1-(heptylsulfonylamino)-1-naphthalen-1-ylpropan-2-yl] dihydrogen phosphate
CID 18339871
ethane;[1-(heptylsulfonylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate
CID 91133736
ethane;[1-(heptylsulfonylamino)-2-methyl-1-naphthalen-2-ylpropan-2-yl] dihydrogen phosphate
CID 90778296
N-(2-amino-1-naphthalen-2-ylethyl)butane-1-sulfonamide;hydrochloride
CID 120584320
[1-(heptylsulfonylamino)-2-methyl-1-naphthalen-1-ylpropan-2-yl] dihydrogen phosphate
CID 18339867
N-[1-(4-methoxyphenyl)-2-methylpropyl]butane-1-sulfonamide
CID 47371512
N-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]butane-1-sulfonamide
CID 94197095
N-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]butane-1-sulfonamide
CID 94197096
ethane;[1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate
CID 91392818
2-methoxy-1-naphthalen-2-yl-N-propylpropan-1-amine
CID 79616716
N-[(1R)-1-naphthalen-2-ylethyl]octan-1-amine
CID 166642930
N-methyl-1-naphthalen-2-yl-2-propylsulfonylethanamine
CID 64644731

Frequently Asked Questions

What is the IUPAC name of [1-(heptylsulfonylamino)-1-naphthalen-2-ylpropan-2-yl] dihydrogen phosphate?
The IUPAC name of [1-(heptylsulfonylamino)-1-naphthalen-2-ylpropan-2-yl] dihydrogen phosphate (CID 18339872) is [1-(heptylsulfonylamino)-1-naphthalen-2-ylpropan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [1-(heptylsulfonylamino)-1-naphthalen-2-ylpropan-2-yl] dihydrogen phosphate?
The canonical SMILES for [1-(heptylsulfonylamino)-1-naphthalen-2-ylpropan-2-yl] dihydrogen phosphate is CCCCCCCS(=O)(=O)NC(c1ccc2ccccc2c1)C(C)OP(=O)(O)O.
What is the InChIKey of [1-(heptylsulfonylamino)-1-naphthalen-2-ylpropan-2-yl] dihydrogen phosphate?
The InChIKey is UPLLHAGZNCPSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30NO6PS/c1-3-4-5-6-9-14-29(25,26)21-20(16(2)27-28(22,23)24)19-13-12-17-10-7-8-11-18(17)15-19/h7-8,10-13,15-16,20-21H,3-6,9,14H2,1-2H3,(H2,22,23,24).
What are the key properties of [1-(heptylsulfonylamino)-1-naphthalen-2-ylpropan-2-yl] dihydrogen phosphate?
[1-(heptylsulfonylamino)-1-naphthalen-2-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-2-ylpropan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 18339872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).