N-[[(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methyl]ethanesulfonamide

C19H22F3N3O4S2 — CID 69275686

IUPACN-[[(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC[C@@]12[C@@H]3CC[C@@H](C3)[C@@H]1CN(c1ccc(C#N)c(C(F)(F)F)c1)S2(=O)=O
InChIInChI=1S/C19H22F3N3O4S2/c1-2-30(26,27)24-11-18-14-5-3-12(7-14)17(18)10-25(31(18,28)29)15-6-4-13(9-23)16(8-15)19(20,21)22/h4,6,8,12,14,17,24H,2-3,5,7,10-11H2,1H3/t12-,14+,17-,18+/m0/s1
InChIKeyHCTHPEOZLOTUKC-BAGBSZHRSA-N
MW477.53 g/mol
LogP2.45
Rot. Bonds5

About N-[[(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methyl]ethanesulfonamide

N-[[(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methyl]ethanesulfonamide (PubChem CID 69275686) has the molecular formula C19H22F3N3O4S2 and a molecular weight of 477.53 g/mol. Its IUPAC name is N-[[(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[[(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methyl]ethanesulfonamide
PubChem CID69275686
Molecular FormulaC19H22F3N3O4S2
Molecular Weight477.53 g/mol
Exact Mass477.10
IUPAC NameN-[[(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC[C@@]12[C@@H]3CC[C@@H](C3)[C@@H]1CN(c1ccc(C#N)c(C(F)(F)F)c1)S2(=O)=O
InChIInChI=1S/C19H22F3N3O4S2/c1-2-30(26,27)24-11-18-14-5-3-12(7-14)17(18)10-25(31(18,28)29)15-6-4-13(9-23)16(8-15)19(20,21)22/h4,6,8,12,14,17,24H,2-3,5,7,10-11H2,1H3/t12-,14+,17-,18+/m0/s1
InChIKeyHCTHPEOZLOTUKC-BAGBSZHRSA-N
XLogP2.45
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methyl]ethanesulfonamide with MolForge

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Related Compounds

[(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methylcarbamic acid
CID 69277916
4-[(1R,2R,6R,7S)-3,3-dihydroxy-2-(methoxymethyl)-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 69267449
4-[(1R,2R,6R,7S,8R)-8-hydroxy-2-(methoxymethyl)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 59707261
4-[(1R,2R,6R,7S)-5-ethyl-2-methyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 71046747
4-[(1R,2R,6R,7S)-2-(methoxymethyl)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 59707234
4-[(1S,2S,6R,7S,9S)-9-isocyano-2-methyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 59707319
4-[(1S,2R,6R,7R)-2-(2-methoxyethyl)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 162584480
4-[(1R,2R,5R,6R,7S)-5-butyl-2-methyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 162584483
ethyl (1S,2R,6R,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-2-carboxylate
CID 71046496
4-[(1S,2S,6S,7R)-7-methyl-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 70838116
4-[(1R,2R,6R,7R)-7-methyl-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 59529725
4-[(1R,2R,6R,7S,8S)-8-hydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 59707264

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methyl]ethanesulfonamide?
The IUPAC name of N-[[(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methyl]ethanesulfonamide (CID 69275686) is N-[[(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methyl]ethanesulfonamide.
What is the SMILES notation for N-[[(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methyl]ethanesulfonamide?
The canonical SMILES for N-[[(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methyl]ethanesulfonamide is CCS(=O)(=O)NC[C@@]12[C@@H]3CC[C@@H](C3)[C@@H]1CN(c1ccc(C#N)c(C(F)(F)F)c1)S2(=O)=O.
What is the InChIKey of N-[[(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methyl]ethanesulfonamide?
The InChIKey is HCTHPEOZLOTUKC-BAGBSZHRSA-N. The full InChI is InChI=1S/C19H22F3N3O4S2/c1-2-30(26,27)24-11-18-14-5-3-12(7-14)17(18)10-25(31(18,28)29)15-6-4-13(9-23)16(8-15)19(20,21)22/h4,6,8,12,14,17,24H,2-3,5,7,10-11H2,1H3/t12-,14+,17-,18+/m0/s1.
What are the key properties of N-[[(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methyl]ethanesulfonamide?
N-[[(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methyl]ethanesulfonamide has a molecular weight of 477.53 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2R,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-2-yl]methyl]ethanesulfonamide is sourced from PubChem (CID 69275686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).