1-fluoro-N-(14,14,22-trifluoro-11-oxo-8-oxa-12-azatetracyclo[16.3.1.02,7.012,16]docosa-1(21),2,4,6,18(22),19-hexaen-15-yl)methanesulfonamide

C21H20F4N2O4S — CID 176836338

IUPAC1-fluoro-N-(14,14,22-trifluoro-11-oxo-8-oxa-12-azatetracyclo[16.3.1.02,7.012,16]docosa-1(21),2,4,6,18(22),19-hexaen-15-yl)methanesulfonamide
SMILESO=C1CCOc2ccccc2-c2cccc(c2F)CC2C(NS(=O)(=O)CF)C(F)(F)CN12
InChIInChI=1S/C21H20F4N2O4S/c22-12-32(29,30)26-20-16-10-13-4-3-6-15(19(13)23)14-5-1-2-7-17(14)31-9-8-18(28)27(16)11-21(20,24)25/h1-7,16,20,26H,8-12H2
InChIKeyMODRXWADJXGGSH-UHFFFAOYSA-N
MW472.46 g/mol
LogP2.88
Rot. Bonds3

About 1-fluoro-N-(14,14,22-trifluoro-11-oxo-8-oxa-12-azatetracyclo[16.3.1.02,7.012,16]docosa-1(21),2,4,6,18(22),19-hexaen-15-yl)methanesulfonamide

1-fluoro-N-(14,14,22-trifluoro-11-oxo-8-oxa-12-azatetracyclo[16.3.1.02,7.012,16]docosa-1(21),2,4,6,18(22),19-hexaen-15-yl)methanesulfonamide (PubChem CID 176836338) has the molecular formula C21H20F4N2O4S and a molecular weight of 472.46 g/mol. Its IUPAC name is 1-fluoro-N-(14,14,22-trifluoro-11-oxo-8-oxa-12-azatetracyclo[16.3.1.02,7.012,16]docosa-1(21),2,4,6,18(22),19-hexaen-15-yl)methanesulfonamide.

Molecular Properties

Compound Name1-fluoro-N-(14,14,22-trifluoro-11-oxo-8-oxa-12-azatetracyclo[16.3.1.02,7.012,16]docosa-1(21),2,4,6,18(22),19-hexaen-15-yl)methanesulfonamide
PubChem CID176836338
Molecular FormulaC21H20F4N2O4S
Molecular Weight472.46 g/mol
Exact Mass472.11
IUPAC Name1-fluoro-N-(14,14,22-trifluoro-11-oxo-8-oxa-12-azatetracyclo[16.3.1.02,7.012,16]docosa-1(21),2,4,6,18(22),19-hexaen-15-yl)methanesulfonamide
SMILESO=C1CCOc2ccccc2-c2cccc(c2F)CC2C(NS(=O)(=O)CF)C(F)(F)CN12
InChIInChI=1S/C21H20F4N2O4S/c22-12-32(29,30)26-20-16-10-13-4-3-6-15(19(13)23)14-5-1-2-7-17(14)31-9-8-18(28)27(16)11-21(20,24)25/h1-7,16,20,26H,8-12H2
InChIKeyMODRXWADJXGGSH-UHFFFAOYSA-N
XLogP2.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-fluoro-N-(14,14,22-trifluoro-11-oxo-8-oxa-12-azatetracyclo[16.3.1.02,7.012,16]docosa-1(21),2,4,6,18(22),19-hexaen-15-yl)methanesulfonamide with MolForge

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Related Compounds

1,1-difluoro-N-(14,14,22-trifluoro-11-oxo-8-oxa-12-azatetracyclo[16.3.1.02,7.012,16]docosa-1(21),2,4,6,18(22),19-hexaen-15-yl)methanesulfonamide
CID 170199942
N-[(16S,17S)-21,23-difluoro-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]-1-fluoromethanesulfonamide
CID 169296653
1-fluoro-N-(23-fluoro-11-methyl-12-oxo-8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl)methanesulfonamide
CID 170199965
N-[(16R,17S)-15,15-difluoro-11-methyl-12-oxo-8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]-1-fluoromethanesulfonamide
CID 169173859
1-fluoro-N-(6,15,15-trifluoro-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2(7),3,5,19(23),20-hexaen-16-yl)methanesulfonamide
CID 169173948
1-fluoro-N-[(16S,17S)-22-fluoro-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]methanesulfonamide
CID 169296596
(17R)-23-fluoro-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaen-11-one
CID 169173845
N-(15,15-difluoro-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl)-1,1-difluoromethanesulfonamide
CID 170199859
16-(ethylsulfanylamino)-23-fluoro-11-methylspiro[8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaene-15,1'-cyclopropane]-12-one
CID 169174032
N-[(16S,17S)-6,23-difluoro-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2(7),3,5,19(23),20-hexaen-16-yl]-4-fluorobutane-1-sulfonamide
CID 169173830
1-fluoro-N-[(16S,17S)-4-fluoro-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2(7),3,5,19(23),20-hexaen-16-yl]methanesulfonamide
CID 169296514
N-[(16R,17S)-15,15-difluoro-11-methyl-12-oxo-8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]-1,1-difluoromethanesulfonamide
CID 169296454

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-N-(14,14,22-trifluoro-11-oxo-8-oxa-12-azatetracyclo[16.3.1.02,7.012,16]docosa-1(21),2,4,6,18(22),19-hexaen-15-yl)methanesulfonamide?
The IUPAC name of 1-fluoro-N-(14,14,22-trifluoro-11-oxo-8-oxa-12-azatetracyclo[16.3.1.02,7.012,16]docosa-1(21),2,4,6,18(22),19-hexaen-15-yl)methanesulfonamide (CID 176836338) is 1-fluoro-N-(14,14,22-trifluoro-11-oxo-8-oxa-12-azatetracyclo[16.3.1.02,7.012,16]docosa-1(21),2,4,6,18(22),19-hexaen-15-yl)methanesulfonamide.
What is the SMILES notation for 1-fluoro-N-(14,14,22-trifluoro-11-oxo-8-oxa-12-azatetracyclo[16.3.1.02,7.012,16]docosa-1(21),2,4,6,18(22),19-hexaen-15-yl)methanesulfonamide?
The canonical SMILES for 1-fluoro-N-(14,14,22-trifluoro-11-oxo-8-oxa-12-azatetracyclo[16.3.1.02,7.012,16]docosa-1(21),2,4,6,18(22),19-hexaen-15-yl)methanesulfonamide is O=C1CCOc2ccccc2-c2cccc(c2F)CC2C(NS(=O)(=O)CF)C(F)(F)CN12.
What is the InChIKey of 1-fluoro-N-(14,14,22-trifluoro-11-oxo-8-oxa-12-azatetracyclo[16.3.1.02,7.012,16]docosa-1(21),2,4,6,18(22),19-hexaen-15-yl)methanesulfonamide?
The InChIKey is MODRXWADJXGGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N2O4S/c22-12-32(29,30)26-20-16-10-13-4-3-6-15(19(13)23)14-5-1-2-7-17(14)31-9-8-18(28)27(16)11-21(20,24)25/h1-7,16,20,26H,8-12H2.
What are the key properties of 1-fluoro-N-(14,14,22-trifluoro-11-oxo-8-oxa-12-azatetracyclo[16.3.1.02,7.012,16]docosa-1(21),2,4,6,18(22),19-hexaen-15-yl)methanesulfonamide?
1-fluoro-N-(14,14,22-trifluoro-11-oxo-8-oxa-12-azatetracyclo[16.3.1.02,7.012,16]docosa-1(21),2,4,6,18(22),19-hexaen-15-yl)methanesulfonamide has a molecular weight of 472.46 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-N-(14,14,22-trifluoro-11-oxo-8-oxa-12-azatetracyclo[16.3.1.02,7.012,16]docosa-1(21),2,4,6,18(22),19-hexaen-15-yl)methanesulfonamide is sourced from PubChem (CID 176836338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).