(2R)-1,1,1-trifluoro-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]propane-2-sulfonamide

C23H31F3N2O5S — CID 164799281

About (2R)-1,1,1-trifluoro-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]propane-2-sulfonamide

(2R)-1,1,1-trifluoro-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]propane-2-sulfonamide (PubChem CID 164799281) has the molecular formula C23H31F3N2O5S and a molecular weight of 504.57 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: (2R)-1,1,1-trifluoro-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]propane-2-sulfonamide
• PubChem CID: 164799281
• Molecular Formula: C23H31F3N2O5S
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.19
• IUPAC Name: (2R)-1,1,1-trifluoro-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]propane-2-sulfonamide
• SMILES: C[C@H](C(F)(F)F)S(=O)(=O)N[C@H]1CCCN2C(=O)COc3ccccc3C3CCC(CC3)OC[C@@H]12
• InChI: InChI=1S/C23H31F3N2O5S/c1-15(23(24,25)26)34(30,31)27-19-6-4-12-28-20(19)13-32-17-10-8-16(9-11-17)18-5-2-3-7-21(18)33-14-22(28)29/h2-3,5,7,15-17,19-20,27H,4,6,8-14H2,1H3/t15-,16?,17?,19+,20+/m1/s1
• InChIKey: RXASNQJKUOQRLA-CVOYVFRVSA-N
• XLogP: 3.35
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]propane-2-sulfonamide?

The IUPAC name of (2R)-1,1,1-trifluoro-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]propane-2-sulfonamide (CID 164799281) is (2R)-1,1,1-trifluoro-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]propane-2-sulfonamide.

What is the SMILES notation for (2R)-1,1,1-trifluoro-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]propane-2-sulfonamide?

The canonical SMILES for (2R)-1,1,1-trifluoro-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]propane-2-sulfonamide is C[C@H](C(F)(F)F)S(=O)(=O)N[C@H]1CCCN2C(=O)COc3ccccc3C3CCC(CC3)OC[C@@H]12.

What is the InChIKey of (2R)-1,1,1-trifluoro-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]propane-2-sulfonamide?

The InChIKey is RXASNQJKUOQRLA-CVOYVFRVSA-N. The full InChI is InChI=1S/C23H31F3N2O5S/c1-15(23(24,25)26)34(30,31)27-19-6-4-12-28-20(19)13-32-17-10-8-16(9-11-17)18-5-2-3-7-21(18)33-14-22(28)29/h2-3,5,7,15-17,19-20,27H,4,6,8-14H2,1H3/t15-,16?,17?,19+,20+/m1/s1.

What are the key properties of (2R)-1,1,1-trifluoro-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]propane-2-sulfonamide?

(2R)-1,1,1-trifluoro-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]propane-2-sulfonamide has a molecular weight of 504.57 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1,1,1-trifluoro-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]propane-2-sulfonamide is sourced from PubChem (CID 164799281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).