N-[(1R,3R,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]ethanesulfonamide

C21H22F3N3O5S — CID 59635851

IUPACN-[(1R,3R,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1C[C@@]23CCO[C@H]4[C@@H]2[C@H](C(=O)N4c2ccc(C#N)c(C(F)(F)F)c2)[C@]1(C)O3
InChIInChI=1S/C21H22F3N3O5S/c1-3-33(29,30)26-14-9-20-6-7-31-18-16(20)15(19(14,2)32-20)17(28)27(18)12-5-4-11(10-25)13(8-12)21(22,23)24/h4-5,8,14-16,18,26H,3,6-7,9H2,1-2H3/t14-,15-,16+,18+,19-,20+/m1/s1
InChIKeyDBVSVYIBTBHGHN-OWJTWYAJSA-N
MW485.48 g/mol
LogP2.14
Rot. Bonds4

About N-[(1R,3R,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]ethanesulfonamide

N-[(1R,3R,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]ethanesulfonamide (PubChem CID 59635851) has the molecular formula C21H22F3N3O5S and a molecular weight of 485.48 g/mol. Its IUPAC name is N-[(1R,3R,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(1R,3R,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]ethanesulfonamide
PubChem CID59635851
Molecular FormulaC21H22F3N3O5S
Molecular Weight485.48 g/mol
Exact Mass485.12
IUPAC NameN-[(1R,3R,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1C[C@@]23CCO[C@H]4[C@@H]2[C@H](C(=O)N4c2ccc(C#N)c(C(F)(F)F)c2)[C@]1(C)O3
InChIInChI=1S/C21H22F3N3O5S/c1-3-33(29,30)26-14-9-20-6-7-31-18-16(20)15(19(14,2)32-20)17(28)27(18)12-5-4-11(10-25)13(8-12)21(22,23)24/h4-5,8,14-16,18,26H,3,6-7,9H2,1-2H3/t14-,15-,16+,18+,19-,20+/m1/s1
InChIKeyDBVSVYIBTBHGHN-OWJTWYAJSA-N
XLogP2.14
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1R,3R,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]ethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]ethanesulfonamide?
The IUPAC name of N-[(1R,3R,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]ethanesulfonamide (CID 59635851) is N-[(1R,3R,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[(1R,3R,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]ethanesulfonamide?
The canonical SMILES for N-[(1R,3R,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]ethanesulfonamide is CCS(=O)(=O)N[C@@H]1C[C@@]23CCO[C@H]4[C@@H]2[C@H](C(=O)N4c2ccc(C#N)c(C(F)(F)F)c2)[C@]1(C)O3.
What is the InChIKey of N-[(1R,3R,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]ethanesulfonamide?
The InChIKey is DBVSVYIBTBHGHN-OWJTWYAJSA-N. The full InChI is InChI=1S/C21H22F3N3O5S/c1-3-33(29,30)26-14-9-20-6-7-31-18-16(20)15(19(14,2)32-20)17(28)27(18)12-5-4-11(10-25)13(8-12)21(22,23)24/h4-5,8,14-16,18,26H,3,6-7,9H2,1-2H3/t14-,15-,16+,18+,19-,20+/m1/s1.
What are the key properties of N-[(1R,3R,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]ethanesulfonamide?
N-[(1R,3R,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]ethanesulfonamide has a molecular weight of 485.48 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]ethanesulfonamide is sourced from PubChem (CID 59635851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).