N-[(1R,15S,19S,20S,21R,22S)-1,20,21,22-tetradeuterio-4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]methanesulfonamide

C21H28F2N2O5S — CID 156687881

IUPACN-[(1R,15S,19S,20S,21R,22S)-1,20,21,22-tetradeuterio-4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]methanesulfonamide
SMILES[2H][C@@H]1[C@@H]2C[C@H]([2H])[C@@]([2H])(c3cc(F)cc(F)c3OCC(=O)N3CCC[C@H](NS(C)(=O)=O)C3CO2)[C@@H]1[2H]
InChIInChI=1S/C21H28F2N2O5S/c1-31(27,28)24-18-3-2-8-25-19(18)11-29-15-6-4-13(5-7-15)16-9-14(22)10-17(23)21(16)30-12-20(25)26/h9-10,13,15,18-19,24H,2-8,11-12H2,1H3/t13-,15+,18-,19?/m0/s1/i4D,5D,6D,13D/t4-,5+,6+,13+,15-,18+,19?/m1
InChIKeyXYDUVAITILHFIU-YVPYBUASSA-N
MW462.55 g/mol
LogP2.31
Rot. Bonds2

About N-[(1R,15S,19S,20S,21R,22S)-1,20,21,22-tetradeuterio-4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]methanesulfonamide

N-[(1R,15S,19S,20S,21R,22S)-1,20,21,22-tetradeuterio-4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]methanesulfonamide (PubChem CID 156687881) has the molecular formula C21H28F2N2O5S and a molecular weight of 462.55 g/mol. Its IUPAC name is N-[(1R,15S,19S,20S,21R,22S)-1,20,21,22-tetradeuterio-4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1R,15S,19S,20S,21R,22S)-1,20,21,22-tetradeuterio-4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]methanesulfonamide
PubChem CID156687881
Molecular FormulaC21H28F2N2O5S
Molecular Weight462.55 g/mol
Exact Mass462.19
IUPAC NameN-[(1R,15S,19S,20S,21R,22S)-1,20,21,22-tetradeuterio-4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]methanesulfonamide
SMILES[2H][C@@H]1[C@@H]2C[C@H]([2H])[C@@]([2H])(c3cc(F)cc(F)c3OCC(=O)N3CCC[C@H](NS(C)(=O)=O)C3CO2)[C@@H]1[2H]
InChIInChI=1S/C21H28F2N2O5S/c1-31(27,28)24-18-3-2-8-25-19(18)11-29-15-6-4-13(5-7-15)16-9-14(22)10-17(23)21(16)30-12-20(25)26/h9-10,13,15,18-19,24H,2-8,11-12H2,1H3/t13-,15+,18-,19?/m0/s1/i4D,5D,6D,13D/t4-,5+,6+,13+,15-,18+,19?/m1
InChIKeyXYDUVAITILHFIU-YVPYBUASSA-N
XLogP2.31
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1R,15S,19S,20S,21R,22S)-1,20,21,22-tetradeuterio-4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,15S,19S,20S,21R,22S)-1,20,21,22-tetradeuterio-4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]methanesulfonamide?
The IUPAC name of N-[(1R,15S,19S,20S,21R,22S)-1,20,21,22-tetradeuterio-4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]methanesulfonamide (CID 156687881) is N-[(1R,15S,19S,20S,21R,22S)-1,20,21,22-tetradeuterio-4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]methanesulfonamide.
What is the SMILES notation for N-[(1R,15S,19S,20S,21R,22S)-1,20,21,22-tetradeuterio-4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]methanesulfonamide?
The canonical SMILES for N-[(1R,15S,19S,20S,21R,22S)-1,20,21,22-tetradeuterio-4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]methanesulfonamide is [2H][C@@H]1[C@@H]2C[C@H]([2H])[C@@]([2H])(c3cc(F)cc(F)c3OCC(=O)N3CCC[C@H](NS(C)(=O)=O)C3CO2)[C@@H]1[2H].
What is the InChIKey of N-[(1R,15S,19S,20S,21R,22S)-1,20,21,22-tetradeuterio-4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]methanesulfonamide?
The InChIKey is XYDUVAITILHFIU-YVPYBUASSA-N. The full InChI is InChI=1S/C21H28F2N2O5S/c1-31(27,28)24-18-3-2-8-25-19(18)11-29-15-6-4-13(5-7-15)16-9-14(22)10-17(23)21(16)30-12-20(25)26/h9-10,13,15,18-19,24H,2-8,11-12H2,1H3/t13-,15+,18-,19?/m0/s1/i4D,5D,6D,13D/t4-,5+,6+,13+,15-,18+,19?/m1.
What are the key properties of N-[(1R,15S,19S,20S,21R,22S)-1,20,21,22-tetradeuterio-4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]methanesulfonamide?
N-[(1R,15S,19S,20S,21R,22S)-1,20,21,22-tetradeuterio-4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]methanesulfonamide has a molecular weight of 462.55 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,15S,19S,20S,21R,22S)-1,20,21,22-tetradeuterio-4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]methanesulfonamide is sourced from PubChem (CID 156687881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).