1-[4-chloro-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]propan-2-one

C22H27ClF2N2O5S — CID 167541472

IUPAC1-[4-chloro-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]propan-2-one
SMILESCOC1COc2cc(S(=O)(=O)CC(=O)Cc3c(C(C)C)c(F)c(Cl)c(F)c3C(C)C)nn2C1
InChIInChI=1S/C22H27ClF2N2O5S/c1-11(2)18-15(19(12(3)4)22(25)20(23)21(18)24)6-13(28)10-33(29,30)16-7-17-27(26-16)8-14(31-5)9-32-17/h7,11-12,14H,6,8-10H2,1-5H3
InChIKeyBGDDHKBWAAXYGG-UHFFFAOYSA-N
MW504.98 g/mol
LogP4.05
Rot. Bonds8

About 1-[4-chloro-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]propan-2-one

1-[4-chloro-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]propan-2-one (PubChem CID 167541472) has the molecular formula C22H27ClF2N2O5S and a molecular weight of 504.98 g/mol. Its IUPAC name is 1-[4-chloro-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]propan-2-one.

Molecular Properties

Compound Name1-[4-chloro-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]propan-2-one
PubChem CID167541472
Molecular FormulaC22H27ClF2N2O5S
Molecular Weight504.98 g/mol
Exact Mass504.13
IUPAC Name1-[4-chloro-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]propan-2-one
SMILESCOC1COc2cc(S(=O)(=O)CC(=O)Cc3c(C(C)C)c(F)c(Cl)c(F)c3C(C)C)nn2C1
InChIInChI=1S/C22H27ClF2N2O5S/c1-11(2)18-15(19(12(3)4)22(25)20(23)21(18)24)6-13(28)10-33(29,30)16-7-17-27(26-16)8-14(31-5)9-32-17/h7,11-12,14H,6,8-10H2,1-5H3
InChIKeyBGDDHKBWAAXYGG-UHFFFAOYSA-N
XLogP4.05
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.98
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]propan-2-one?
The IUPAC name of 1-[4-chloro-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]propan-2-one (CID 167541472) is 1-[4-chloro-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]propan-2-one.
What is the SMILES notation for 1-[4-chloro-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]propan-2-one?
The canonical SMILES for 1-[4-chloro-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]propan-2-one is COC1COc2cc(S(=O)(=O)CC(=O)Cc3c(C(C)C)c(F)c(Cl)c(F)c3C(C)C)nn2C1.
What is the InChIKey of 1-[4-chloro-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]propan-2-one?
The InChIKey is BGDDHKBWAAXYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF2N2O5S/c1-11(2)18-15(19(12(3)4)22(25)20(23)21(18)24)6-13(28)10-33(29,30)16-7-17-27(26-16)8-14(31-5)9-32-17/h7,11-12,14H,6,8-10H2,1-5H3.
What are the key properties of 1-[4-chloro-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]propan-2-one?
1-[4-chloro-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]propan-2-one has a molecular weight of 504.98 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]propan-2-one is sourced from PubChem (CID 167541472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).