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

C23H25F3N2O4S — CID 169174016

About 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

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 (PubChem CID 169174016) has the molecular formula C23H25F3N2O4S and a molecular weight of 482.52 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 169174016
• Molecular Formula: C23H25F3N2O4S
• Molecular Weight: 482.52 g/mol
• Exact Mass: 482.15
• IUPAC Name: 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
• SMILES: Cc1cccc2c1OCCC(=O)N1CCC[C@H](NS(=O)(=O)C(F)F)[C@@H]1Cc1cccc-2c1F
• InChI: InChI=1S/C23H25F3N2O4S/c1-14-5-2-8-17-16-7-3-6-15(21(16)24)13-19-18(27-33(30,31)23(25)26)9-4-11-28(19)20(29)10-12-32-22(14)17/h2-3,5-8,18-19,23,27H,4,9-13H2,1H3/t18-,19-/m0/s1
• InChIKey: UCTOVKBBPGUGIF-OALUTQOASA-N
• XLogP: 3.63
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.52
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cccc2c1OCCC(=O)N1CCC[C@H](NS(=O)(=O)C(F)F)[C@@H]1Cc1cccc-2c1F.

What is the InChIKey of 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?

The InChIKey is UCTOVKBBPGUGIF-OALUTQOASA-N. The full InChI is InChI=1S/C23H25F3N2O4S/c1-14-5-2-8-17-16-7-3-6-15(21(16)24)13-19-18(27-33(30,31)23(25)26)9-4-11-28(19)20(29)10-12-32-22(14)17/h2-3,5-8,18-19,23,27H,4,9-13H2,1H3/t18-,19-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 482.52 g/mol, XLogP of 3.63, 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-[(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 is sourced from PubChem (CID 169174016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).