2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide

C18H29FN3O3S+ — CID 8747655

IUPAC2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(C)C
InChIInChI=1S/C18H28FN3O3S/c1-14(2)22(15(3)4)18(23)13-20-9-11-21(12-10-20)26(24,25)17-7-5-16(19)6-8-17/h5-8,14-15H,9-13H2,1-4H3/p+1
InChIKeyKNAHMENXIYBYGN-UHFFFAOYSA-O
MW386.51 g/mol
LogP0.36
Rot. Bonds6

About 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide

2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide (PubChem CID 8747655) has the molecular formula C18H29FN3O3S+ and a molecular weight of 386.51 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
PubChem CID8747655
Molecular FormulaC18H29FN3O3S+
Molecular Weight386.51 g/mol
Exact Mass386.19
IUPAC Name2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(C)C
InChIInChI=1S/C18H28FN3O3S/c1-14(2)22(15(3)4)18(23)13-20-9-11-21(12-10-20)26(24,25)17-7-5-16(19)6-8-17/h5-8,14-15H,9-13H2,1-4H3/p+1
InChIKeyKNAHMENXIYBYGN-UHFFFAOYSA-O
XLogP0.36
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8747656
N-(4-acetamidophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 3675075
tert-butyl 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetate
CID 8688171
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8688476
(2S)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile
CID 8688304
(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8747111
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
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 8747636
(2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-propylpropanamide
CID 9493181
N-(2,4-difluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 5181353
(2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide
CID 9493174
2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8804057

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide?
The IUPAC name of 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide (CID 8747655) is 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide is CC(C)N(C(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(C)C.
What is the InChIKey of 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide?
The InChIKey is KNAHMENXIYBYGN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H28FN3O3S/c1-14(2)22(15(3)4)18(23)13-20-9-11-21(12-10-20)26(24,25)17-7-5-16(19)6-8-17/h5-8,14-15H,9-13H2,1-4H3/p+1.
What are the key properties of 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide?
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide has a molecular weight of 386.51 g/mol, XLogP of 0.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 8747655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).