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

C23H25F2N2O4S+ — CID 170293388

IUPACfluoromethylsulfonyl-[(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
SMILESC=[N+]([C@H]1CCCN2C(=O)CCOc3ccccc3-c3cc(ccc3F)C[C@@H]12)S(=O)(=O)CF
InChIInChI=1S/C23H25F2N2O4S/c1-26(32(29,30)15-24)20-6-4-11-27-21(20)14-16-8-9-19(25)18(13-16)17-5-2-3-7-22(17)31-12-10-23(27)28/h2-3,5,7-9,13,20-21H,1,4,6,10-12,14-15H2/q+1/t20-,21-/m0/s1
InChIKeyBZNNZCNDDLBKDC-SFTDATJTSA-N
MW463.53 g/mol
LogP3.15
Rot. Bonds3

About 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

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 (PubChem CID 170293388) has the molecular formula C23H25F2N2O4S+ and a molecular weight of 463.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namefluoromethylsulfonyl-[(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
PubChem CID170293388
Molecular FormulaC23H25F2N2O4S+
Molecular Weight463.53 g/mol
Exact Mass463.15
IUPAC Namefluoromethylsulfonyl-[(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
SMILESC=[N+]([C@H]1CCCN2C(=O)CCOc3ccccc3-c3cc(ccc3F)C[C@@H]12)S(=O)(=O)CF
InChIInChI=1S/C23H25F2N2O4S/c1-26(32(29,30)15-24)20-6-4-11-27-21(20)14-16-8-9-19(25)18(13-16)17-5-2-3-7-22(17)31-12-10-23(27)28/h2-3,5,7-9,13,20-21H,1,4,6,10-12,14-15H2/q+1/t20-,21-/m0/s1
InChIKeyBZNNZCNDDLBKDC-SFTDATJTSA-N
XLogP3.15
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
1,1-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-[(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
(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-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-[(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
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)-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
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
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=[N+]([C@H]1CCCN2C(=O)CCOc3ccccc3-c3cc(ccc3F)C[C@@H]12)S(=O)(=O)CF.
What is the InChIKey of 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?
The InChIKey is BZNNZCNDDLBKDC-SFTDATJTSA-N. The full InChI is InChI=1S/C23H25F2N2O4S/c1-26(32(29,30)15-24)20-6-4-11-27-21(20)14-16-8-9-19(25)18(13-16)17-5-2-3-7-22(17)31-12-10-23(27)28/h2-3,5,7-9,13,20-21H,1,4,6,10-12,14-15H2/q+1/t20-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 463.53 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170293388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).