[(2S,4S)-4-fluoro-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone

C14H21FN4O3S — CID 110875946

IUPAC[(2S,4S)-4-fluoro-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCCCC2)c1
InChIInChI=1S/C14H21FN4O3S/c1-17-9-13(16-10-17)23(21,22)19-8-11(15)7-12(19)14(20)18-5-3-2-4-6-18/h9-12H,2-8H2,1H3/t11-,12-/m0/s1
InChIKeyMEXUXRLFMFLPEV-RYUDHWBXSA-N
MW344.41 g/mol
LogP0.53
Rot. Bonds3

About [(2S,4S)-4-fluoro-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone

[(2S,4S)-4-fluoro-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone (PubChem CID 110875946) has the molecular formula C14H21FN4O3S and a molecular weight of 344.41 g/mol. Its IUPAC name is [(2S,4S)-4-fluoro-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S,4S)-4-fluoro-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone
PubChem CID110875946
Molecular FormulaC14H21FN4O3S
Molecular Weight344.41 g/mol
Exact Mass344.13
IUPAC Name[(2S,4S)-4-fluoro-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCCCC2)c1
InChIInChI=1S/C14H21FN4O3S/c1-17-9-13(16-10-17)23(21,22)19-8-11(15)7-12(19)14(20)18-5-3-2-4-6-18/h9-12H,2-8H2,1H3/t11-,12-/m0/s1
InChIKeyMEXUXRLFMFLPEV-RYUDHWBXSA-N
XLogP0.53
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2'-Ethyl-1-[(1-methyl-1H-imidazol-4-YL)sulfonyl]-hexahydrospiro[piperidine-4,6'-pyrrolo[1,2-C]imidazole]-1',3'-dione
CID 91911336
2,2,2-trifluoro-N-methyl-N-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]acetamide
CID 89483486
N-(2,6-dioxo-3-piperidinyl)-1-methyl-1H-Imidazole-4-sulfonamide
CID 65969855
N-(2,6-dioxopiperidin-3-yl)-N,1-dimethylimidazole-4-sulfonamide
CID 138467543
N-(2,2-difluoroethyl)-1-(1,2-dimethylimidazol-4-yl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 56241425
2-[(1-methylimidazol-4-yl)sulfonylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120812306
2-[(1-methylimidazol-4-yl)sulfonylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120812307
(2S,4R)-4-fluoro-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonylpyrrolidine-2-carboxamide
CID 120916446
(4,4-Difluoropyrrolidin-2-yl)-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]methanone;hydrochloride
CID 120955000
(4,4-Difluoropyrrolidin-2-yl)-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 120955001
4-(fluoromethyl)-1-(1-{[1-(propan-2-yl)-1H-imidazol-4-yl]sulfonyl}piperidin-4-yl)pyrrolidin-2-one
CID 126899733
1-{1-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]piperidin-4-yl}-4-(fluoromethyl)pyrrolidin-2-one
CID 126899734

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-fluoro-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(2S,4S)-4-fluoro-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone (CID 110875946) is [(2S,4S)-4-fluoro-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(2S,4S)-4-fluoro-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(2S,4S)-4-fluoro-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone is Cn1cnc(S(=O)(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCCCC2)c1.
What is the InChIKey of [(2S,4S)-4-fluoro-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is MEXUXRLFMFLPEV-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H21FN4O3S/c1-17-9-13(16-10-17)23(21,22)19-8-11(15)7-12(19)14(20)18-5-3-2-4-6-18/h9-12H,2-8H2,1H3/t11-,12-/m0/s1.
What are the key properties of [(2S,4S)-4-fluoro-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone?
[(2S,4S)-4-fluoro-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 344.41 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-fluoro-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 110875946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).