1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone

C18H27FN3O3S+ — CID 8749372

IUPAC1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
SMILESO=C(C[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1)N1CCCCCC1
InChIInChI=1S/C18H26FN3O3S/c19-16-7-3-4-8-17(16)26(24,25)22-13-11-20(12-14-22)15-18(23)21-9-5-1-2-6-10-21/h3-4,7-8H,1-2,5-6,9-15H2/p+1
InChIKeyNDSLRCZVDDAJJA-UHFFFAOYSA-O
MW384.50 g/mol
LogP0.12
Rot. Bonds4

About 1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone

1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone (PubChem CID 8749372) has the molecular formula C18H27FN3O3S+ and a molecular weight of 384.50 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
PubChem CID8749372
Molecular FormulaC18H27FN3O3S+
Molecular Weight384.50 g/mol
Exact Mass384.18
IUPAC Name1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
SMILESO=C(C[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1)N1CCCCCC1
InChIInChI=1S/C18H26FN3O3S/c19-16-7-3-4-8-17(16)26(24,25)22-13-11-20(12-14-22)15-18(23)21-9-5-1-2-6-10-21/h3-4,7-8H,1-2,5-6,9-15H2/p+1
InChIKeyNDSLRCZVDDAJJA-UHFFFAOYSA-O
XLogP0.12
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8693910
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
(2S)-1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide
CID 8690165
(2S)-1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one
CID 9493522
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8690303
N-benzyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylacetamide
CID 2471437
2-[1-(2-fluorophenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110081621
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 9347417
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 11932693
N-(1-ethylpiperidin-1-ium-4-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8690315
2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone
CID 8804014
2-[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone
CID 9398805

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone (CID 8749372) is 1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone is O=C(C[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone?
The InChIKey is NDSLRCZVDDAJJA-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26FN3O3S/c19-16-7-3-4-8-17(16)26(24,25)22-13-11-20(12-14-22)15-18(23)21-9-5-1-2-6-10-21/h3-4,7-8H,1-2,5-6,9-15H2/p+1.
What are the key properties of 1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone?
1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone has a molecular weight of 384.50 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone is sourced from PubChem (CID 8749372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).