[(1R)-6-fluoro-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hexyl]phosphonic acid

C19H25FNO6PS — CID 127025165

IUPAC[(1R)-6-fluoro-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hexyl]phosphonic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](CCCCCF)P(=O)(O)O)cc2)cc1
InChIInChI=1S/C19H25FNO6PS/c1-27-17-10-6-15(7-11-17)16-8-12-18(13-9-16)29(25,26)21-19(28(22,23)24)5-3-2-4-14-20/h6-13,19,21H,2-5,14H2,1H3,(H2,22,23,24)/t19-/m1/s1
InChIKeyCZWJAEJHLBICAX-LJQANCHMSA-N
MW445.45 g/mol
LogP3.67
Rot. Bonds11

About [(1R)-6-fluoro-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hexyl]phosphonic acid

[(1R)-6-fluoro-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hexyl]phosphonic acid (PubChem CID 127025165) has the molecular formula C19H25FNO6PS and a molecular weight of 445.45 g/mol. Its IUPAC name is [(1R)-6-fluoro-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hexyl]phosphonic acid.

Molecular Properties

Compound Name[(1R)-6-fluoro-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hexyl]phosphonic acid
PubChem CID127025165
Molecular FormulaC19H25FNO6PS
Molecular Weight445.45 g/mol
Exact Mass445.11
IUPAC Name[(1R)-6-fluoro-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hexyl]phosphonic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](CCCCCF)P(=O)(O)O)cc2)cc1
InChIInChI=1S/C19H25FNO6PS/c1-27-17-10-6-15(7-11-17)16-8-12-18(13-9-16)29(25,26)21-19(28(22,23)24)5-3-2-4-14-20/h6-13,19,21H,2-5,14H2,1H3,(H2,22,23,24)/t19-/m1/s1
InChIKeyCZWJAEJHLBICAX-LJQANCHMSA-N
XLogP3.67
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.67
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

(1R)-1-{[(4'-methoxy-1,1'-biphenyl-4-yl)sulfonyl]amino}-2-methylpropylphosphonic acid
CID 6852147
(1S)-1-{[(4'-methoxy-1,1'-biphenyl-4-yl)sulfonyl]amino}-2-methylpropylphosphonic acid
CID 6540261
[(R)-1-(4''-ethoxy-biphenyl-4-sulfonylamino)-2-methyl-propyl]-phosphonic acid
CID 44422720
4-methoxy-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 868666
N-{[4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl]methyl}benzenesulfonamide
CID 1293621
[(R)-1-(4''-isopropoxy-biphenyl-4-sulfonylamino)-2-methyl-propyl]-phosphonic acid
CID 44422723
((R)-1-{4-[2-(4-methoxy-phenyl)-ethyl]-benzenesulfonylamino}-2-methyl-propyl)-phosphonic acid
CID 44422749
[1-[[4-(4-Methoxyphenyl)phenyl]sulfonylamino]-2-methylpropyl]phosphonic acid
CID 72984326
[[[4-(4-Methoxyphenyl)phenyl]sulfonylamino]-phosphonomethyl]phosphonic acid
CID 86298625
[(1S)-6-fluoro-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hexyl]phosphonic acid
CID 127025166
[1-[[4-[4-(2-Fluoroethoxy)phenyl]phenyl]sulfonylamino]-2-methylpropyl]phosphonic acid
CID 127027301
[1-[Benzyl-[4-[4-(2-fluoroethoxy)phenyl]phenyl]sulfonylamino]-2-methylpropyl]phosphonic acid
CID 127029509

Frequently Asked Questions

What is the IUPAC name of [(1R)-6-fluoro-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hexyl]phosphonic acid?
The IUPAC name of [(1R)-6-fluoro-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hexyl]phosphonic acid (CID 127025165) is [(1R)-6-fluoro-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hexyl]phosphonic acid.
What is the SMILES notation for [(1R)-6-fluoro-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hexyl]phosphonic acid?
The canonical SMILES for [(1R)-6-fluoro-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hexyl]phosphonic acid is COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](CCCCCF)P(=O)(O)O)cc2)cc1.
What is the InChIKey of [(1R)-6-fluoro-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hexyl]phosphonic acid?
The InChIKey is CZWJAEJHLBICAX-LJQANCHMSA-N. The full InChI is InChI=1S/C19H25FNO6PS/c1-27-17-10-6-15(7-11-17)16-8-12-18(13-9-16)29(25,26)21-19(28(22,23)24)5-3-2-4-14-20/h6-13,19,21H,2-5,14H2,1H3,(H2,22,23,24)/t19-/m1/s1.
What are the key properties of [(1R)-6-fluoro-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hexyl]phosphonic acid?
[(1R)-6-fluoro-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hexyl]phosphonic acid has a molecular weight of 445.45 g/mol, XLogP of 3.67, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-6-fluoro-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hexyl]phosphonic acid is sourced from PubChem (CID 127025165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).