N-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide

C18H27FN4O3S — CID 11952719

IUPACN-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide
SMILESCS(=O)(=O)NC12CC3CC(CC(NCC(=O)N4C[C@@H](F)C[C@H]4C#N)(C3)C1)C2
InChIInChI=1S/C18H27FN4O3S/c1-27(25,26)22-18-6-12-2-13(7-18)5-17(4-12,11-18)21-9-16(24)23-10-14(19)3-15(23)8-20/h12-15,21-22H,2-7,9-11H2,1H3/t12?,13?,14-,15-,17?,18?/m0/s1
InChIKeyJGEDXIRLPGJXBD-AFBDPTKZSA-N
MW398.50 g/mol
LogP0.68
Rot. Bonds5

About N-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide

N-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide (PubChem CID 11952719) has the molecular formula C18H27FN4O3S and a molecular weight of 398.50 g/mol. Its IUPAC name is N-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide
PubChem CID11952719
Molecular FormulaC18H27FN4O3S
Molecular Weight398.50 g/mol
Exact Mass398.18
IUPAC NameN-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide
SMILESCS(=O)(=O)NC12CC3CC(CC(NCC(=O)N4C[C@@H](F)C[C@H]4C#N)(C3)C1)C2
InChIInChI=1S/C18H27FN4O3S/c1-27(25,26)22-18-6-12-2-13(7-18)5-17(4-12,11-18)21-9-16(24)23-10-14(19)3-15(23)8-20/h12-15,21-22H,2-7,9-11H2,1H3/t12?,13?,14-,15-,17?,18?/m0/s1
InChIKeyJGEDXIRLPGJXBD-AFBDPTKZSA-N
XLogP0.68
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]butane-1-sulfonamide
CID 11952765
N-[[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]-4-fluorobenzenesulfonamide
CID 11952720
2-cyano-1-[2-[[3-(sulfamoylamino)-1-adamantyl]amino]acetyl]pyrrolidine
CID 73004552
(2S)-2-cyano-1-[2-[[3-(dimethylsulfamoylamino)-1-adamantyl]amino]acetyl]pyrrolidine
CID 11517119
N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-methylsulfonylbenzenesulfonamide
CID 11526482
4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.2]octane-1-carboxamide
CID 143088849
(2S,4S)-1-[2-(tert-butylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 44560158
(2S,4S)-4-fluoro-1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 46852738
(2S,4S)-1-[2-[[(3aR,6aS)-5-(aminomethyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 126576787
4-fluoro-1-[2-[[1-(2-hydroxyacetyl)-4-methylpiperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 10336493
[(3aR,6aS)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] acetate
CID 118035315
N-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide
CID 73022158

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide?
The IUPAC name of N-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide (CID 11952719) is N-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide?
The canonical SMILES for N-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide is CS(=O)(=O)NC12CC3CC(CC(NCC(=O)N4C[C@@H](F)C[C@H]4C#N)(C3)C1)C2.
What is the InChIKey of N-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide?
The InChIKey is JGEDXIRLPGJXBD-AFBDPTKZSA-N. The full InChI is InChI=1S/C18H27FN4O3S/c1-27(25,26)22-18-6-12-2-13(7-18)5-17(4-12,11-18)21-9-16(24)23-10-14(19)3-15(23)8-20/h12-15,21-22H,2-7,9-11H2,1H3/t12?,13?,14-,15-,17?,18?/m0/s1.
What are the key properties of N-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide?
N-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide has a molecular weight of 398.50 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide is sourced from PubChem (CID 11952719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).