8-(fluoromethyl)-1-[1-[4-(iodomethylsulfonyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

C21H22FIN2O6S2 — CID 89125975

IUPAC8-(fluoromethyl)-1-[1-[4-(iodomethylsulfonyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cccc(CF)c2N1C1CCN(S(=O)(=O)c2ccc(S(=O)(=O)CI)cc2)CC1
InChIInChI=1S/C21H22FIN2O6S2/c22-12-15-2-1-3-16-13-31-21(26)25(20(15)16)17-8-10-24(11-9-17)33(29,30)19-6-4-18(5-7-19)32(27,28)14-23/h1-7,17H,8-14H2
InChIKeyIIQQTOLSHJRCQV-UHFFFAOYSA-N
MW608.45 g/mol
LogP3.63
Rot. Bonds6

About 8-(fluoromethyl)-1-[1-[4-(iodomethylsulfonyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

8-(fluoromethyl)-1-[1-[4-(iodomethylsulfonyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 89125975) has the molecular formula C21H22FIN2O6S2 and a molecular weight of 608.45 g/mol. Its IUPAC name is 8-(fluoromethyl)-1-[1-[4-(iodomethylsulfonyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name8-(fluoromethyl)-1-[1-[4-(iodomethylsulfonyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID89125975
Molecular FormulaC21H22FIN2O6S2
Molecular Weight608.45 g/mol
Exact Mass607.99
IUPAC Name8-(fluoromethyl)-1-[1-[4-(iodomethylsulfonyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cccc(CF)c2N1C1CCN(S(=O)(=O)c2ccc(S(=O)(=O)CI)cc2)CC1
InChIInChI=1S/C21H22FIN2O6S2/c22-12-15-2-1-3-16-13-31-21(26)25(20(15)16)17-8-10-24(11-9-17)33(29,30)19-6-4-18(5-7-19)32(27,28)14-23/h1-7,17H,8-14H2
InChIKeyIIQQTOLSHJRCQV-UHFFFAOYSA-N
XLogP3.63
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.45
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(fluoromethyl)-1-[1-[4-(iodomethylsulfonyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 8-(fluoromethyl)-1-[1-[4-(iodomethylsulfonyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 89125975) is 8-(fluoromethyl)-1-[1-[4-(iodomethylsulfonyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 8-(fluoromethyl)-1-[1-[4-(iodomethylsulfonyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 8-(fluoromethyl)-1-[1-[4-(iodomethylsulfonyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is O=C1OCc2cccc(CF)c2N1C1CCN(S(=O)(=O)c2ccc(S(=O)(=O)CI)cc2)CC1.
What is the InChIKey of 8-(fluoromethyl)-1-[1-[4-(iodomethylsulfonyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is IIQQTOLSHJRCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FIN2O6S2/c22-12-15-2-1-3-16-13-31-21(26)25(20(15)16)17-8-10-24(11-9-17)33(29,30)19-6-4-18(5-7-19)32(27,28)14-23/h1-7,17H,8-14H2.
What are the key properties of 8-(fluoromethyl)-1-[1-[4-(iodomethylsulfonyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
8-(fluoromethyl)-1-[1-[4-(iodomethylsulfonyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 608.45 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(fluoromethyl)-1-[1-[4-(iodomethylsulfonyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 89125975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).