(2S)-1,1,1-trifluoro-N-[(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 167117757

IUPAC(2S)-1,1,1-trifluoro-N-[(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
SMILESC[C@@H](C(F)(F)F)S(=O)(=O)NC1CCCN2C(=O)COc3ccccc3C3CCC(CC3)OC[C@@H]12
InChIInChI=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-/m0/s1
InChIKeyRXASNQJKUOQRLA-PESXFFLQSA-N
MW504.57 g/mol
LogP3.35
Rot. Bonds3

About (2S)-1,1,1-trifluoro-N-[(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

(2S)-1,1,1-trifluoro-N-[(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 167117757) has the molecular formula C23H31F3N2O5S and a molecular weight of 504.57 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-N-[(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(2S)-1,1,1-trifluoro-N-[(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 CID167117757
Molecular FormulaC23H31F3N2O5S
Molecular Weight504.57 g/mol
Exact Mass504.19
IUPAC Name(2S)-1,1,1-trifluoro-N-[(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
SMILESC[C@@H](C(F)(F)F)S(=O)(=O)NC1CCCN2C(=O)COc3ccccc3C3CCC(CC3)OC[C@@H]12
InChIInChI=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-/m0/s1
InChIKeyRXASNQJKUOQRLA-PESXFFLQSA-N
XLogP3.35
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1,1,1-trifluoro-N-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-N-[(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 (2S)-1,1,1-trifluoro-N-[(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 167117757) is (2S)-1,1,1-trifluoro-N-[(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 (2S)-1,1,1-trifluoro-N-[(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 (2S)-1,1,1-trifluoro-N-[(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)NC1CCCN2C(=O)COc3ccccc3C3CCC(CC3)OC[C@@H]12.
What is the InChIKey of (2S)-1,1,1-trifluoro-N-[(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-PESXFFLQSA-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-/m0/s1.
What are the key properties of (2S)-1,1,1-trifluoro-N-[(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?
(2S)-1,1,1-trifluoro-N-[(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 (2S)-1,1,1-trifluoro-N-[(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 167117757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).