1-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one

C19H16F2N4O5S — CID 68531131

IUPAC1-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(F)c(F)cc2N1C1CCN(S(=O)(=O)c2cccc3nonc23)CC1
InChIInChI=1S/C19H16F2N4O5S/c20-13-8-11-10-29-19(26)25(16(11)9-14(13)21)12-4-6-24(7-5-12)31(27,28)17-3-1-2-15-18(17)23-30-22-15/h1-3,8-9,12H,4-7,10H2
InChIKeyMRKHZNIFIGOSBH-UHFFFAOYSA-N
MW450.42 g/mol
LogP2.81
Rot. Bonds3

About 1-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one

1-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one (PubChem CID 68531131) has the molecular formula C19H16F2N4O5S and a molecular weight of 450.42 g/mol. Its IUPAC name is 1-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one
PubChem CID68531131
Molecular FormulaC19H16F2N4O5S
Molecular Weight450.42 g/mol
Exact Mass450.08
IUPAC Name1-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(F)c(F)cc2N1C1CCN(S(=O)(=O)c2cccc3nonc23)CC1
InChIInChI=1S/C19H16F2N4O5S/c20-13-8-11-10-29-19(26)25(16(11)9-14(13)21)12-4-6-24(7-5-12)31(27,28)17-3-1-2-15-18(17)23-30-22-15/h1-3,8-9,12H,4-7,10H2
InChIKeyMRKHZNIFIGOSBH-UHFFFAOYSA-N
XLogP2.81
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6,7-difluoro-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
CID 68527661
6,7-difluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68527251
6-fluoro-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
CID 68532811
6-bromo-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792707
6-fluoro-1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68526294
1-[1-(5-chloronaphthalen-1-yl)sulfonylpiperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one
CID 68531348
6-chloro-1-[1-(4-chloro-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792674
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3,4-difluorophenyl)piperidine-4-carboxamide
CID 22429381
6-chloro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68531643
6-chloro-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792885
1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68530885
3-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-1,3-oxazolidine-2,4-dione
CID 91815056

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one (CID 68531131) is 1-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one is O=C1OCc2cc(F)c(F)cc2N1C1CCN(S(=O)(=O)c2cccc3nonc23)CC1.
What is the InChIKey of 1-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one?
The InChIKey is MRKHZNIFIGOSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O5S/c20-13-8-11-10-29-19(26)25(16(11)9-14(13)21)12-4-6-24(7-5-12)31(27,28)17-3-1-2-15-18(17)23-30-22-15/h1-3,8-9,12H,4-7,10H2.
What are the key properties of 1-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one?
1-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one has a molecular weight of 450.42 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 68531131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).