N-[(1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]ethanesulfonamide

C21H21F4N3O5S — CID 91246886

IUPACN-[(1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1C[C@@]2(C)O[C@@]13CCO[C@H]1[C@@H]3[C@@H]2C(=O)N1c1cc(F)c(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H21F4N3O5S/c1-3-34(30,31)27-14-8-19(2)15-16-18(32-5-4-20(14,16)33-19)28(17(15)29)10-6-12(21(23,24)25)11(9-26)13(22)7-10/h6-7,14-16,18,27H,3-5,8H2,1-2H3/t14-,15-,16+,18+,19-,20+/m1/s1
InChIKeyRRWNZFOMUVXREM-OWJTWYAJSA-N
MW503.47 g/mol
LogP2.28
Rot. Bonds4

About N-[(1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]ethanesulfonamide

N-[(1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]ethanesulfonamide (PubChem CID 91246886) has the molecular formula C21H21F4N3O5S and a molecular weight of 503.47 g/mol. Its IUPAC name is N-[(1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]ethanesulfonamide
PubChem CID91246886
Molecular FormulaC21H21F4N3O5S
Molecular Weight503.47 g/mol
Exact Mass503.11
IUPAC NameN-[(1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1C[C@@]2(C)O[C@@]13CCO[C@H]1[C@@H]3[C@@H]2C(=O)N1c1cc(F)c(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H21F4N3O5S/c1-3-34(30,31)27-14-8-19(2)15-16-18(32-5-4-20(14,16)33-19)28(17(15)29)10-6-12(21(23,24)25)11(9-26)13(22)7-10/h6-7,14-16,18,27H,3-5,8H2,1-2H3/t14-,15-,16+,18+,19-,20+/m1/s1
InChIKeyRRWNZFOMUVXREM-OWJTWYAJSA-N
XLogP2.28
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]ethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R,2S,4R,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-2,2,2-trifluoroethanesulfonamide
CID 59636081
N-[(1R,2S,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-2,2,2-trifluoroethanesulfonamide
CID 90994148
4-[(1R,2S,4R,8S)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 71043353
4-[(1R,2S,4R,5S,8S,13R)-2-hydroxy-4-methyl-6-oxo-9,14-dioxa-7-azatetracyclo[6.4.1.11,4.05,13]tetradecan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 91144237
N-[(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]benzenesulfonamide
CID 91448686
[(1R,2R,4R,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-2-yl]-methylcarbamic acid
CID 67004926
N-[(1R,2S,3S,4S,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]-4-fluorobenzenesulfonamide
CID 59635983
(1S,2R,4S,5R,8R,12S)-4-ethyl-2-hydroxy-7-[4-methyl-3-(trifluoromethyl)phenyl]-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one
CID 71043346
4-[(1S,5R,8R,9R,10S,12R,13S)-9-methyl-7-oxo-4,11,14-trioxa-6-azapentacyclo[6.4.1.11,9.05,13.010,12]tetradecan-6-yl]-2-(trifluoromethyl)benzonitrile
CID 59635917
2-chloro-4-[(1R,2R,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile
CID 90806930
4-[(1R,2E,4R,5S,8S,12R)-2-ethoxyimino-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 140559060
4-[(1R,2R,3R,4R,5R,8R,12S)-3-amino-2,4-dimethyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 59635876

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]ethanesulfonamide?
The IUPAC name of N-[(1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]ethanesulfonamide (CID 91246886) is N-[(1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]ethanesulfonamide.
What is the SMILES notation for N-[(1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]ethanesulfonamide?
The canonical SMILES for N-[(1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]ethanesulfonamide is CCS(=O)(=O)N[C@@H]1C[C@@]2(C)O[C@@]13CCO[C@H]1[C@@H]3[C@@H]2C(=O)N1c1cc(F)c(C#N)c(C(F)(F)F)c1.
What is the InChIKey of N-[(1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]ethanesulfonamide?
The InChIKey is RRWNZFOMUVXREM-OWJTWYAJSA-N. The full InChI is InChI=1S/C21H21F4N3O5S/c1-3-34(30,31)27-14-8-19(2)15-16-18(32-5-4-20(14,16)33-19)28(17(15)29)10-6-12(21(23,24)25)11(9-26)13(22)7-10/h6-7,14-16,18,27H,3-5,8H2,1-2H3/t14-,15-,16+,18+,19-,20+/m1/s1.
What are the key properties of N-[(1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]ethanesulfonamide?
N-[(1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]ethanesulfonamide has a molecular weight of 503.47 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]ethanesulfonamide is sourced from PubChem (CID 91246886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).