2-[4-(3-chloro-4-fluorophenoxy)-2-methyl-6-phosphanylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide

C22H22ClFN3O6PS — CID 138579662

IUPAC2-[4-(3-chloro-4-fluorophenoxy)-2-methyl-6-phosphanylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide
SMILESCO[C@H]1COc2cc(S(=O)(=O)NC(=O)Cc3c(C)cc(Oc4ccc(F)c(Cl)c4)cc3P)nn2C1
InChIInChI=1S/C22H22ClFN3O6PS/c1-12-5-14(33-13-3-4-18(24)17(23)6-13)7-19(34)16(12)8-20(28)26-35(29,30)21-9-22-27(25-21)10-15(31-2)11-32-22/h3-7,9,15H,8,10-11,34H2,1-2H3,(H,26,28)/t15-/m1/s1
InChIKeyHFKLHMAVVHISMS-OAHLLOKOSA-N
MW541.93 g/mol
LogP2.73
Rot. Bonds7

About 2-[4-(3-chloro-4-fluorophenoxy)-2-methyl-6-phosphanylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide

2-[4-(3-chloro-4-fluorophenoxy)-2-methyl-6-phosphanylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide (PubChem CID 138579662) has the molecular formula C22H22ClFN3O6PS and a molecular weight of 541.93 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-fluorophenoxy)-2-methyl-6-phosphanylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide.

Molecular Properties

Compound Name2-[4-(3-chloro-4-fluorophenoxy)-2-methyl-6-phosphanylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide
PubChem CID138579662
Molecular FormulaC22H22ClFN3O6PS
Molecular Weight541.93 g/mol
Exact Mass541.06
IUPAC Name2-[4-(3-chloro-4-fluorophenoxy)-2-methyl-6-phosphanylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide
SMILESCO[C@H]1COc2cc(S(=O)(=O)NC(=O)Cc3c(C)cc(Oc4ccc(F)c(Cl)c4)cc3P)nn2C1
InChIInChI=1S/C22H22ClFN3O6PS/c1-12-5-14(33-13-3-4-18(24)17(23)6-13)7-19(34)16(12)8-20(28)26-35(29,30)21-9-22-27(25-21)10-15(31-2)11-32-22/h3-7,9,15H,8,10-11,34H2,1-2H3,(H,26,28)/t15-/m1/s1
InChIKeyHFKLHMAVVHISMS-OAHLLOKOSA-N
XLogP2.73
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.93
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-fluorophenoxy)-2-methyl-6-phosphanylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide?
The IUPAC name of 2-[4-(3-chloro-4-fluorophenoxy)-2-methyl-6-phosphanylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide (CID 138579662) is 2-[4-(3-chloro-4-fluorophenoxy)-2-methyl-6-phosphanylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide.
What is the SMILES notation for 2-[4-(3-chloro-4-fluorophenoxy)-2-methyl-6-phosphanylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide?
The canonical SMILES for 2-[4-(3-chloro-4-fluorophenoxy)-2-methyl-6-phosphanylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide is CO[C@H]1COc2cc(S(=O)(=O)NC(=O)Cc3c(C)cc(Oc4ccc(F)c(Cl)c4)cc3P)nn2C1.
What is the InChIKey of 2-[4-(3-chloro-4-fluorophenoxy)-2-methyl-6-phosphanylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide?
The InChIKey is HFKLHMAVVHISMS-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22ClFN3O6PS/c1-12-5-14(33-13-3-4-18(24)17(23)6-13)7-19(34)16(12)8-20(28)26-35(29,30)21-9-22-27(25-21)10-15(31-2)11-32-22/h3-7,9,15H,8,10-11,34H2,1-2H3,(H,26,28)/t15-/m1/s1.
What are the key properties of 2-[4-(3-chloro-4-fluorophenoxy)-2-methyl-6-phosphanylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide?
2-[4-(3-chloro-4-fluorophenoxy)-2-methyl-6-phosphanylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide has a molecular weight of 541.93 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-fluorophenoxy)-2-methyl-6-phosphanylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide is sourced from PubChem (CID 138579662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).