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

C22H35FN4O3S — CID 11952765

IUPACN-[[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCC12CC3CC(C1)CC(NCC(=O)N1C[C@@H](F)C[C@H]1C#N)(C3)C2
InChIInChI=1S/C22H35FN4O3S/c1-2-3-4-31(29,30)26-15-21-7-16-5-17(8-21)10-22(9-16,14-21)25-12-20(28)27-13-18(23)6-19(27)11-24/h16-19,25-26H,2-10,12-15H2,1H3/t16?,17?,18-,19-,21?,22?/m0/s1
InChIKeyFMJGRHNVTYJCBV-IEQARPBXSA-N
MW454.61 g/mol
LogP2.10
Rot. Bonds9

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

N-[[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]butane-1-sulfonamide (PubChem CID 11952765) has the molecular formula C22H35FN4O3S and a molecular weight of 454.61 g/mol. Its IUPAC name is N-[[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]butane-1-sulfonamide
PubChem CID11952765
Molecular FormulaC22H35FN4O3S
Molecular Weight454.61 g/mol
Exact Mass454.24
IUPAC NameN-[[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCC12CC3CC(C1)CC(NCC(=O)N1C[C@@H](F)C[C@H]1C#N)(C3)C2
InChIInChI=1S/C22H35FN4O3S/c1-2-3-4-31(29,30)26-15-21-7-16-5-17(8-21)10-22(9-16,14-21)25-12-20(28)27-13-18(23)6-19(27)11-24/h16-19,25-26H,2-10,12-15H2,1H3/t16?,17?,18-,19-,21?,22?/m0/s1
InChIKeyFMJGRHNVTYJCBV-IEQARPBXSA-N
XLogP2.10
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(5S,7R)-3-[[2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]butane-1-sulfonamide
CID 11576105
N-[[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]-4-fluorobenzenesulfonamide
CID 11952720
N-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide
CID 11952719
N-[[(1S,3R)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]butane-1-sulfonamide
CID 11570569
(1R,2S,5S)-3-[2-[(3-butoxy-1-adamantyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile
CID 175969865
4-fluoro-1-[2-[[1-(2-hydroxyacetyl)-4-methylpiperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 10336493
2-cyano-1-[2-[[3-(sulfamoylamino)-1-adamantyl]amino]acetyl]pyrrolidine
CID 73004552
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)-2-cyano-1-[2-[[3-(dimethylsulfamoylamino)-1-adamantyl]amino]acetyl]pyrrolidine
CID 11517119
(2S,4S)-1-[2-(tert-butylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 44560158
(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
(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

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]methyl]butane-1-sulfonamide?
The IUPAC name of N-[[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]butane-1-sulfonamide (CID 11952765) is N-[[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]butane-1-sulfonamide.
What is the SMILES notation for N-[[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]butane-1-sulfonamide?
The canonical SMILES for N-[[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]butane-1-sulfonamide is CCCCS(=O)(=O)NCC12CC3CC(C1)CC(NCC(=O)N1C[C@@H](F)C[C@H]1C#N)(C3)C2.
What is the InChIKey of N-[[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]butane-1-sulfonamide?
The InChIKey is FMJGRHNVTYJCBV-IEQARPBXSA-N. The full InChI is InChI=1S/C22H35FN4O3S/c1-2-3-4-31(29,30)26-15-21-7-16-5-17(8-21)10-22(9-16,14-21)25-12-20(28)27-13-18(23)6-19(27)11-24/h16-19,25-26H,2-10,12-15H2,1H3/t16?,17?,18-,19-,21?,22?/m0/s1.
What are the key properties of N-[[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]butane-1-sulfonamide?
N-[[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]butane-1-sulfonamide has a molecular weight of 454.61 g/mol, XLogP of 2.10, 9 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]methyl]butane-1-sulfonamide is sourced from PubChem (CID 11952765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).