N-[[(1R,3S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]-4-fluorobenzenesulfonamide

C22H30F2N4O3S — CID 46851308

IUPACN-[[(1R,3S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]-4-fluorobenzenesulfonamide
SMILESCC1(C)[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC[C@]1(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C22H30F2N4O3S/c1-21(2)15(12-27-32(30,31)19-6-4-16(23)5-7-19)8-9-22(21,3)26-13-20(29)28-14-17(24)10-18(28)11-25/h4-7,15,17-18,26-27H,8-10,12-14H2,1-3H3/t15-,17-,18-,22-/m0/s1
InChIKeyOHFMYGQCFDIGBC-JVGYHMDPSA-N
MW468.57 g/mol
LogP2.35
Rot. Bonds7

About N-[[(1R,3S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]-4-fluorobenzenesulfonamide

N-[[(1R,3S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]-4-fluorobenzenesulfonamide (PubChem CID 46851308) has the molecular formula C22H30F2N4O3S and a molecular weight of 468.57 g/mol. Its IUPAC name is N-[[(1R,3S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[(1R,3S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]-4-fluorobenzenesulfonamide
PubChem CID46851308
Molecular FormulaC22H30F2N4O3S
Molecular Weight468.57 g/mol
Exact Mass468.20
IUPAC NameN-[[(1R,3S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]-4-fluorobenzenesulfonamide
SMILESCC1(C)[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC[C@]1(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C22H30F2N4O3S/c1-21(2)15(12-27-32(30,31)19-6-4-16(23)5-7-19)8-9-22(21,3)26-13-20(29)28-14-17(24)10-18(28)11-25/h4-7,15,17-18,26-27H,8-10,12-14H2,1-3H3/t15-,17-,18-,22-/m0/s1
InChIKeyOHFMYGQCFDIGBC-JVGYHMDPSA-N
XLogP2.35
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(1R,3S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]-4-fluorobenzenesulfonamide with MolForge

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Related Compounds

N-[[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]-4-fluorobenzenesulfonamide
CID 11952720
(2S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 130315523
(2S,4S)-4-fluoro-1-[2-[[(1S,3S)-1,2,2-trimethyl-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid
CID 46852285
1-[2-[[3-[(1,1-dihydroxy-1,2-thiazolidin-2-yl)methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 67445454
4-fluoro-1-[2-[[1-(2-hydroxyacetyl)-4-methylpiperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 10336493
N-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide
CID 11952719
(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
1-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-2-[[(1S,3R)-1,2,2-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]amino]ethanone
CID 58477029
6-[[(2S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]-N,N-dimethylpyridine-3-sulfonamide
CID 139998868
(2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 24744679
(2S,4S)-4-fluoro-1-[2-[methyl-[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-yl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid
CID 87402085
[(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

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,3S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[[(1R,3S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]-4-fluorobenzenesulfonamide (CID 46851308) is N-[[(1R,3S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[[(1R,3S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[[(1R,3S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]-4-fluorobenzenesulfonamide is CC1(C)[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC[C@]1(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of N-[[(1R,3S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]-4-fluorobenzenesulfonamide?
The InChIKey is OHFMYGQCFDIGBC-JVGYHMDPSA-N. The full InChI is InChI=1S/C22H30F2N4O3S/c1-21(2)15(12-27-32(30,31)19-6-4-16(23)5-7-19)8-9-22(21,3)26-13-20(29)28-14-17(24)10-18(28)11-25/h4-7,15,17-18,26-27H,8-10,12-14H2,1-3H3/t15-,17-,18-,22-/m0/s1.
What are the key properties of N-[[(1R,3S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]-4-fluorobenzenesulfonamide?
N-[[(1R,3S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]-4-fluorobenzenesulfonamide has a molecular weight of 468.57 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,3S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 46851308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).