[[6-[3-fluoro-4-(2-fluoro-4-methoxyphenyl)-6-oxocyclohexa-2,4-dien-1-yl]-2-methyl-2-methylsulfonylhexanoyl]amino] dihydrogen phosphate

C21H26F2NO9PS — CID 139505283

IUPAC[[6-[3-fluoro-4-(2-fluoro-4-methoxyphenyl)-6-oxocyclohexa-2,4-dien-1-yl]-2-methyl-2-methylsulfonylhexanoyl]amino] dihydrogen phosphate
SMILESCOc1ccc(C2=CC(=O)C(CCCCC(C)(C(=O)NOP(=O)(O)O)S(C)(=O)=O)C=C2F)c(F)c1
InChIInChI=1S/C21H26F2NO9PS/c1-21(35(3,30)31,20(26)24-33-34(27,28)29)9-5-4-6-13-10-17(22)16(12-19(13)25)15-8-7-14(32-2)11-18(15)23/h7-8,10-13H,4-6,9H2,1-3H3,(H,24,26)(H2,27,28,29)
InChIKeyGTEHTFWRKFEQTD-UHFFFAOYSA-N
MW537.47 g/mol
LogP2.77
Rot. Bonds11

About [[6-[3-fluoro-4-(2-fluoro-4-methoxyphenyl)-6-oxocyclohexa-2,4-dien-1-yl]-2-methyl-2-methylsulfonylhexanoyl]amino] dihydrogen phosphate

[[6-[3-fluoro-4-(2-fluoro-4-methoxyphenyl)-6-oxocyclohexa-2,4-dien-1-yl]-2-methyl-2-methylsulfonylhexanoyl]amino] dihydrogen phosphate (PubChem CID 139505283) has the molecular formula C21H26F2NO9PS and a molecular weight of 537.47 g/mol. Its IUPAC name is [[6-[3-fluoro-4-(2-fluoro-4-methoxyphenyl)-6-oxocyclohexa-2,4-dien-1-yl]-2-methyl-2-methylsulfonylhexanoyl]amino] dihydrogen phosphate.

Molecular Properties

Compound Name[[6-[3-fluoro-4-(2-fluoro-4-methoxyphenyl)-6-oxocyclohexa-2,4-dien-1-yl]-2-methyl-2-methylsulfonylhexanoyl]amino] dihydrogen phosphate
PubChem CID139505283
Molecular FormulaC21H26F2NO9PS
Molecular Weight537.47 g/mol
Exact Mass537.10
IUPAC Name[[6-[3-fluoro-4-(2-fluoro-4-methoxyphenyl)-6-oxocyclohexa-2,4-dien-1-yl]-2-methyl-2-methylsulfonylhexanoyl]amino] dihydrogen phosphate
SMILESCOc1ccc(C2=CC(=O)C(CCCCC(C)(C(=O)NOP(=O)(O)O)S(C)(=O)=O)C=C2F)c(F)c1
InChIInChI=1S/C21H26F2NO9PS/c1-21(35(3,30)31,20(26)24-33-34(27,28)29)9-5-4-6-13-10-17(22)16(12-19(13)25)15-8-7-14(32-2)11-18(15)23/h7-8,10-13H,4-6,9H2,1-3H3,(H,24,26)(H2,27,28,29)
InChIKeyGTEHTFWRKFEQTD-UHFFFAOYSA-N
XLogP2.77
TPSA156.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.47
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [[6-[3-fluoro-4-(2-fluoro-4-methoxyphenyl)-6-oxocyclohexa-2,4-dien-1-yl]-2-methyl-2-methylsulfonylhexanoyl]amino] dihydrogen phosphate with MolForge

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Related Compounds

bis(diethylazanium);[[(2R)-4-[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxy-methylphosphinic acid;[[(2R)-4-[5-fluoro-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoyl]amino] phosphate
CID 160532162
(2R)-4-[6-(2-fluoro-4-methoxyphenyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129217838
(2R)-4-[5-(2-fluoro-4-methoxyphenyl)indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 118174860
5-fluoro-4-(2-fluoro-4-methoxyphenyl)-1-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]pyridin-2-one
CID 149232899
(6R)-3-(2-fluoro-4-methoxyphenyl)-6-pentylcyclohex-2-en-1-one
CID 95987607
methyl 2-(2-fluoro-4-methoxyanilino)acetate
CID 82539689
8-(2-fluoro-4-methoxyphenyl)-5,6-dihydronaphthalene-2-carbohydrazide
CID 70895520
N-hydroxy-7-(4-methoxyphenyl)-6-methyl-6-methylsulfonyl-7-oxoheptanamide
CID 87527089
(2R)-4-[4-[2-fluoro-4-[[4-(oxan-2-yloxy)cyclohexyl]methoxy]phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 86671923
N-(1-amino-2-methylpropan-2-yl)-2-fluoro-4-(2-fluoro-4-methoxyphenyl)benzamide;hydrochloride
CID 119523159
3-[(2-fluoro-4-methoxybenzoyl)amino]-4,4-dimethylpentanoic acid
CID 102882007
N-hydroxy-4-[4-[4-(3-hydroxypropoxy)-2-methoxyphenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanamide
CID 90116127

Frequently Asked Questions

What is the IUPAC name of [[6-[3-fluoro-4-(2-fluoro-4-methoxyphenyl)-6-oxocyclohexa-2,4-dien-1-yl]-2-methyl-2-methylsulfonylhexanoyl]amino] dihydrogen phosphate?
The IUPAC name of [[6-[3-fluoro-4-(2-fluoro-4-methoxyphenyl)-6-oxocyclohexa-2,4-dien-1-yl]-2-methyl-2-methylsulfonylhexanoyl]amino] dihydrogen phosphate (CID 139505283) is [[6-[3-fluoro-4-(2-fluoro-4-methoxyphenyl)-6-oxocyclohexa-2,4-dien-1-yl]-2-methyl-2-methylsulfonylhexanoyl]amino] dihydrogen phosphate.
What is the SMILES notation for [[6-[3-fluoro-4-(2-fluoro-4-methoxyphenyl)-6-oxocyclohexa-2,4-dien-1-yl]-2-methyl-2-methylsulfonylhexanoyl]amino] dihydrogen phosphate?
The canonical SMILES for [[6-[3-fluoro-4-(2-fluoro-4-methoxyphenyl)-6-oxocyclohexa-2,4-dien-1-yl]-2-methyl-2-methylsulfonylhexanoyl]amino] dihydrogen phosphate is COc1ccc(C2=CC(=O)C(CCCCC(C)(C(=O)NOP(=O)(O)O)S(C)(=O)=O)C=C2F)c(F)c1.
What is the InChIKey of [[6-[3-fluoro-4-(2-fluoro-4-methoxyphenyl)-6-oxocyclohexa-2,4-dien-1-yl]-2-methyl-2-methylsulfonylhexanoyl]amino] dihydrogen phosphate?
The InChIKey is GTEHTFWRKFEQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2NO9PS/c1-21(35(3,30)31,20(26)24-33-34(27,28)29)9-5-4-6-13-10-17(22)16(12-19(13)25)15-8-7-14(32-2)11-18(15)23/h7-8,10-13H,4-6,9H2,1-3H3,(H,24,26)(H2,27,28,29).
What are the key properties of [[6-[3-fluoro-4-(2-fluoro-4-methoxyphenyl)-6-oxocyclohexa-2,4-dien-1-yl]-2-methyl-2-methylsulfonylhexanoyl]amino] dihydrogen phosphate?
[[6-[3-fluoro-4-(2-fluoro-4-methoxyphenyl)-6-oxocyclohexa-2,4-dien-1-yl]-2-methyl-2-methylsulfonylhexanoyl]amino] dihydrogen phosphate has a molecular weight of 537.47 g/mol, XLogP of 2.77, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-[3-fluoro-4-(2-fluoro-4-methoxyphenyl)-6-oxocyclohexa-2,4-dien-1-yl]-2-methyl-2-methylsulfonylhexanoyl]amino] dihydrogen phosphate is sourced from PubChem (CID 139505283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).