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

C22H24F2N2O4S — CID 169296596

IUPAC1-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
SMILESO=C1CCOc2ccccc2-c2cc(ccc2F)C[C@H]2[C@@H](NS(=O)(=O)CF)CCCN12
InChIInChI=1S/C22H24F2N2O4S/c23-14-31(28,29)25-19-5-3-10-26-20(19)13-15-7-8-18(24)17(12-15)16-4-1-2-6-21(16)30-11-9-22(26)27/h1-2,4,6-8,12,19-20,25H,3,5,9-11,13-14H2/t19-,20-/m0/s1
InChIKeyLQPRIAOTXHXTEM-PMACEKPBSA-N
MW450.51 g/mol
LogP3.02
Rot. Bonds3

About 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

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 (PubChem CID 169296596) has the molecular formula C22H24F2N2O4S and a molecular weight of 450.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID169296596
Molecular FormulaC22H24F2N2O4S
Molecular Weight450.51 g/mol
Exact Mass450.14
IUPAC Name1-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
SMILESO=C1CCOc2ccccc2-c2cc(ccc2F)C[C@H]2[C@@H](NS(=O)(=O)CF)CCCN12
InChIInChI=1S/C22H24F2N2O4S/c23-14-31(28,29)25-19-5-3-10-26-20(19)13-15-7-8-18(24)17(12-15)16-4-1-2-6-21(16)30-11-9-22(26)27/h1-2,4,6-8,12,19-20,25H,3,5,9-11,13-14H2/t19-,20-/m0/s1
InChIKeyLQPRIAOTXHXTEM-PMACEKPBSA-N
XLogP3.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
fluoromethylsulfonyl-[(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]-methylideneazanium
CID 170293388
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
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
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-[(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-(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
1-fluoro-N-[(16S)-6-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]cyclopropane-1-sulfonamide
CID 169173908
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-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide
CID 164799240
N-(12-oxo-8,11-dioxa-13-azatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl)ethanesulfonamide
CID 169296528
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCOc2ccccc2-c2cc(ccc2F)C[C@H]2[C@@H](NS(=O)(=O)CF)CCCN12.
What is the InChIKey of 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?
The InChIKey is LQPRIAOTXHXTEM-PMACEKPBSA-N. The full InChI is InChI=1S/C22H24F2N2O4S/c23-14-31(28,29)25-19-5-3-10-26-20(19)13-15-7-8-18(24)17(12-15)16-4-1-2-6-21(16)30-11-9-22(26)27/h1-2,4,6-8,12,19-20,25H,3,5,9-11,13-14H2/t19-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 450.51 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169296596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).