(2S)-1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one

C19H29FN3O3S+ — CID 9493522

IUPAC(2S)-1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one
SMILESC[C@@H](C(=O)N1CCCCCC1)[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C19H28FN3O3S/c1-16(19(24)22-10-6-2-3-7-11-22)21-12-14-23(15-13-21)27(25,26)18-9-5-4-8-17(18)20/h4-5,8-9,16H,2-3,6-7,10-15H2,1H3/p+1/t16-/m0/s1
InChIKeyBHHIWSRDGNTRMD-INIZCTEOSA-O
MW398.52 g/mol
LogP0.51
Rot. Bonds4

About (2S)-1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one

(2S)-1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one (PubChem CID 9493522) has the molecular formula C19H29FN3O3S+ and a molecular weight of 398.52 g/mol. Its IUPAC name is (2S)-1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one
PubChem CID9493522
Molecular FormulaC19H29FN3O3S+
Molecular Weight398.52 g/mol
Exact Mass398.19
IUPAC Name(2S)-1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one
SMILESC[C@@H](C(=O)N1CCCCCC1)[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C19H28FN3O3S/c1-16(19(24)22-10-6-2-3-7-11-22)21-12-14-23(15-13-21)27(25,26)18-9-5-4-8-17(18)20/h4-5,8-9,16H,2-3,6-7,10-15H2,1H3/p+1/t16-/m0/s1
InChIKeyBHHIWSRDGNTRMD-INIZCTEOSA-O
XLogP0.51
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8517140
(2R)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8749217
(2R)-N-cyclopentyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8512706
(2S)-N-cyclopropyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8553928
(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-piperidin-1-ylpropan-1-one
CID 9318787
(2S)-N-cyclohexyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide
CID 8512708
(2S)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 7885810
1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8749372
(2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 9357144
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-piperidin-1-ium-1-ylpropan-1-one
CID 9249678
(2S)-N-ethyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 8690036
(2R)-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one
CID 8512627

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one?
The IUPAC name of (2S)-1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one (CID 9493522) is (2S)-1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one.
What is the SMILES notation for (2S)-1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one?
The canonical SMILES for (2S)-1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one is C[C@@H](C(=O)N1CCCCCC1)[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of (2S)-1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one?
The InChIKey is BHHIWSRDGNTRMD-INIZCTEOSA-O. The full InChI is InChI=1S/C19H28FN3O3S/c1-16(19(24)22-10-6-2-3-7-11-22)21-12-14-23(15-13-21)27(25,26)18-9-5-4-8-17(18)20/h4-5,8-9,16H,2-3,6-7,10-15H2,1H3/p+1/t16-/m0/s1.
What are the key properties of (2S)-1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one?
(2S)-1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one has a molecular weight of 398.52 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one is sourced from PubChem (CID 9493522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).