(2S)-1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide

C18H26FN4O4S+ — CID 8690165

IUPAC(2S)-1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCCN1C(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C18H25FN4O4S/c19-14-5-1-2-7-16(14)28(26,27)22-11-9-21(10-12-22)13-17(24)23-8-4-3-6-15(23)18(20)25/h1-2,5,7,15H,3-4,6,8-13H2,(H2,20,25)/p+1/t15-/m0/s1
InChIKeyWEOJWOVZBUIYSB-HNNXBMFYSA-O
MW413.50 g/mol
LogP-1.42
Rot. Bonds5

About (2S)-1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide

(2S)-1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide (PubChem CID 8690165) has the molecular formula C18H26FN4O4S+ and a molecular weight of 413.50 g/mol. Its IUPAC name is (2S)-1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide
PubChem CID8690165
Molecular FormulaC18H26FN4O4S+
Molecular Weight413.50 g/mol
Exact Mass413.17
IUPAC Name(2S)-1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCCN1C(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C18H25FN4O4S/c19-14-5-1-2-7-16(14)28(26,27)22-11-9-21(10-12-22)13-17(24)23-8-4-3-6-15(23)18(20)25/h1-2,5,7,15H,3-4,6,8-13H2,(H2,20,25)/p+1/t15-/m0/s1
InChIKeyWEOJWOVZBUIYSB-HNNXBMFYSA-O
XLogP-1.42
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 5-1.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide
CID 8694220
1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8749372
(2S)-1-[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]piperidine-2-carboxamide
CID 8597114
(2S)-1-[2-(4-benzylpiperidin-1-ium-1-yl)acetyl]piperidine-2-carboxamide
CID 9430527
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 11931839
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8690303
N-(1-ethylpiperidin-1-ium-4-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8690315
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 11932693
1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8693910
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203308
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8688412
N-benzyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylacetamide
CID 2471437

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide (CID 8690165) is (2S)-1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide is NC(=O)[C@@H]1CCCCN1C(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of (2S)-1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide?
The InChIKey is WEOJWOVZBUIYSB-HNNXBMFYSA-O. The full InChI is InChI=1S/C18H25FN4O4S/c19-14-5-1-2-7-16(14)28(26,27)22-11-9-21(10-12-22)13-17(24)23-8-4-3-6-15(23)18(20)25/h1-2,5,7,15H,3-4,6,8-13H2,(H2,20,25)/p+1/t15-/m0/s1.
What are the key properties of (2S)-1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide?
(2S)-1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide has a molecular weight of 413.50 g/mol, XLogP of -1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide is sourced from PubChem (CID 8690165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).