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

C21H19F5N2O4S — CID 170199942

IUPAC1,1-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
SMILESO=C1CCOc2ccccc2-c2cccc(c2F)CC2C(NS(=O)(=O)C(F)F)C(F)(F)CN12
InChIInChI=1S/C21H19F5N2O4S/c22-18-12-4-3-6-14(18)13-5-1-2-7-16(13)32-9-8-17(29)28-11-21(25,26)19(15(28)10-12)27-33(30,31)20(23)24/h1-7,15,19-20,27H,8-11H2
InChIKeyQNUHUZYBTHBTKU-UHFFFAOYSA-N
MW490.45 g/mol
LogP3.17
Rot. Bonds3

About 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

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 (PubChem CID 170199942) has the molecular formula C21H19F5N2O4S and a molecular weight of 490.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1-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
PubChem CID170199942
Molecular FormulaC21H19F5N2O4S
Molecular Weight490.45 g/mol
Exact Mass490.10
IUPAC Name1,1-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
SMILESO=C1CCOc2ccccc2-c2cccc(c2F)CC2C(NS(=O)(=O)C(F)F)C(F)(F)CN12
InChIInChI=1S/C21H19F5N2O4S/c22-18-12-4-3-6-14(18)13-5-1-2-7-16(13)32-9-8-17(29)28-11-21(25,26)19(15(28)10-12)27-33(30,31)20(23)24/h1-7,15,19-20,27H,8-11H2
InChIKeyQNUHUZYBTHBTKU-UHFFFAOYSA-N
XLogP3.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
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
1,1-difluoro-N-[(16S,17S)-23-fluoro-6-methyl-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 169174016
(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
1,1-difluoro-N-[(16S,17S)-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 170199531
N-(15,23-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-fluoroethanesulfonamide
CID 169174029
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
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-[(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-[(15S,16R,17S)-15-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]cyclopropane-1-sulfonamide
CID 176836328

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCOc2ccccc2-c2cccc(c2F)CC2C(NS(=O)(=O)C(F)F)C(F)(F)CN12.
What is the InChIKey of 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?
The InChIKey is QNUHUZYBTHBTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N2O4S/c22-18-12-4-3-6-14(18)13-5-1-2-7-16(13)32-9-8-17(29)28-11-21(25,26)19(15(28)10-12)27-33(30,31)20(23)24/h1-7,15,19-20,27H,8-11H2.
What are the key properties of 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?
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 has a molecular weight of 490.45 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170199942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).