2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide

C18H23ClN3O4S+ — CID 8690901

IUPAC2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
SMILESC[C@H](NC(=O)C[NH+]1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1)c1ccco1
InChIInChI=1S/C18H22ClN3O4S/c1-14(17-6-3-11-26-17)20-18(23)13-21-7-9-22(10-8-21)27(24,25)16-5-2-4-15(19)12-16/h2-6,11-12,14H,7-10,13H2,1H3,(H,20,23)/p+1/t14-/m0/s1
InChIKeyAGMLFYWMQPLINU-AWEZNQCLSA-O
MW412.92 g/mol
LogP0.70
Rot. Bonds6

About 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide

2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide (PubChem CID 8690901) has the molecular formula C18H23ClN3O4S+ and a molecular weight of 412.92 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
PubChem CID8690901
Molecular FormulaC18H23ClN3O4S+
Molecular Weight412.92 g/mol
Exact Mass412.11
IUPAC Name2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
SMILESC[C@H](NC(=O)C[NH+]1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1)c1ccco1
InChIInChI=1S/C18H22ClN3O4S/c1-14(17-6-3-11-26-17)20-18(23)13-21-7-9-22(10-8-21)27(24,25)16-5-2-4-15(19)12-16/h2-6,11-12,14H,7-10,13H2,1H3,(H,20,23)/p+1/t14-/m0/s1
InChIKeyAGMLFYWMQPLINU-AWEZNQCLSA-O
XLogP0.70
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(furan-2-yl)ethyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8692168
N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8757908
N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8689744
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 8743426
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(1R)-1-(furan-2-yl)ethyl]acetamide
CID 8597391
N-[(1S)-1-(furan-2-yl)ethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 9481709
2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 8748312
N-[(2R)-butan-2-yl]-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9023311
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide
CID 8743707
N-[1-(furan-2-yl)ethyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)acetamide
CID 43063731
N-[(2R)-butan-2-yl]-2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9443858
2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 9443872

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide?
The IUPAC name of 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide (CID 8690901) is 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide?
The canonical SMILES for 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide is C[C@H](NC(=O)C[NH+]1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1)c1ccco1.
What is the InChIKey of 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide?
The InChIKey is AGMLFYWMQPLINU-AWEZNQCLSA-O. The full InChI is InChI=1S/C18H22ClN3O4S/c1-14(17-6-3-11-26-17)20-18(23)13-21-7-9-22(10-8-21)27(24,25)16-5-2-4-15(19)12-16/h2-6,11-12,14H,7-10,13H2,1H3,(H,20,23)/p+1/t14-/m0/s1.
What are the key properties of 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide?
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide has a molecular weight of 412.92 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide is sourced from PubChem (CID 8690901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).