(2S)-N-ethyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide

C21H27FN3O3S+ — CID 8690036

IUPAC(2S)-N-ethyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
SMILESCCN(C(=O)[C@H](C)[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccccc1
InChIInChI=1S/C21H26FN3O3S/c1-3-25(18-9-5-4-6-10-18)21(26)17(2)23-13-15-24(16-14-23)29(27,28)20-12-8-7-11-19(20)22/h4-12,17H,3,13-16H2,1-2H3/p+1/t17-/m0/s1
InChIKeyWTZHUZGFDRYFDN-KRWDZBQOSA-O
MW420.53 g/mol
LogP1.16
Rot. Bonds6

About (2S)-N-ethyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide

(2S)-N-ethyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide (PubChem CID 8690036) has the molecular formula C21H27FN3O3S+ and a molecular weight of 420.53 g/mol. Its IUPAC name is (2S)-N-ethyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-ethyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
PubChem CID8690036
Molecular FormulaC21H27FN3O3S+
Molecular Weight420.53 g/mol
Exact Mass420.18
IUPAC Name(2S)-N-ethyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
SMILESCCN(C(=O)[C@H](C)[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccccc1
InChIInChI=1S/C21H26FN3O3S/c1-3-25(18-9-5-4-6-10-18)21(26)17(2)23-13-15-24(16-14-23)29(27,28)20-12-8-7-11-19(20)22/h4-12,17H,3,13-16H2,1-2H3/p+1/t17-/m0/s1
InChIKeyWTZHUZGFDRYFDN-KRWDZBQOSA-O
XLogP1.16
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-ethyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-phenylpropanamide
CID 8690029
(2R)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8749217
(2S)-N-cyclohexyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide
CID 8512708
(2S)-1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one
CID 9493522
(2S)-N-cyclopropyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8553928
(2R)-N-cyclopentyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8512706
(2S)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 7885810
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-methyl-N-phenylacetamide
CID 40702187
N-benzyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylacetamide
CID 2471437
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 9347417
(2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methoxyphenyl)propanamide
CID 8512698
(2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide
CID 9493086

Frequently Asked Questions

What is the IUPAC name of (2S)-N-ethyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide?
The IUPAC name of (2S)-N-ethyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide (CID 8690036) is (2S)-N-ethyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide.
What is the SMILES notation for (2S)-N-ethyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide?
The canonical SMILES for (2S)-N-ethyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide is CCN(C(=O)[C@H](C)[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccccc1.
What is the InChIKey of (2S)-N-ethyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide?
The InChIKey is WTZHUZGFDRYFDN-KRWDZBQOSA-O. The full InChI is InChI=1S/C21H26FN3O3S/c1-3-25(18-9-5-4-6-10-18)21(26)17(2)23-13-15-24(16-14-23)29(27,28)20-12-8-7-11-19(20)22/h4-12,17H,3,13-16H2,1-2H3/p+1/t17-/m0/s1.
What are the key properties of (2S)-N-ethyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide?
(2S)-N-ethyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide has a molecular weight of 420.53 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-ethyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide is sourced from PubChem (CID 8690036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).