2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide

C16H23ClFN4O4S+ — CID 8680917

IUPAC2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide
SMILESCNC(=O)CN(C)C(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H22ClFN4O4S/c1-19-15(23)10-20(2)16(24)11-21-5-7-22(8-6-21)27(25,26)12-3-4-14(18)13(17)9-12/h3-4,9H,5-8,10-11H2,1-2H3,(H,19,23)/p+1
InChIKeyRLZJPVIGMQFFDJ-UHFFFAOYSA-O
MW421.90 g/mol
LogP-1.43
Rot. Bonds6

About 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide

2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide (PubChem CID 8680917) has the molecular formula C16H23ClFN4O4S+ and a molecular weight of 421.90 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide
PubChem CID8680917
Molecular FormulaC16H23ClFN4O4S+
Molecular Weight421.90 g/mol
Exact Mass421.11
IUPAC Name2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide
SMILESCNC(=O)CN(C)C(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H22ClFN4O4S/c1-19-15(23)10-20(2)16(24)11-21-5-7-22(8-6-21)27(25,26)12-3-4-14(18)13(17)9-12/h3-4,9H,5-8,10-11H2,1-2H3,(H,19,23)/p+1
InChIKeyRLZJPVIGMQFFDJ-UHFFFAOYSA-O
XLogP-1.43
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 5-1.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-[2-(methylamino)-2-oxoethyl]-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8819246
N-methyl-N-[2-(methylamino)-2-oxoethyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8688752
2-[[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide
CID 8680953
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(methylcarbamoyl)acetamide
CID 9349018
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium
CID 8680890
ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 3871866
N-(4-chloro-2-fluorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2656143
(2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide
CID 9349031
2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 8748312
1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 9349006
1-[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63264060

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide?
The IUPAC name of 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide (CID 8680917) is 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide.
What is the SMILES notation for 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide?
The canonical SMILES for 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide is CNC(=O)CN(C)C(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide?
The InChIKey is RLZJPVIGMQFFDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22ClFN4O4S/c1-19-15(23)10-20(2)16(24)11-21-5-7-22(8-6-21)27(25,26)12-3-4-14(18)13(17)9-12/h3-4,9H,5-8,10-11H2,1-2H3,(H,19,23)/p+1.
What are the key properties of 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide?
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide has a molecular weight of 421.90 g/mol, XLogP of -1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide is sourced from PubChem (CID 8680917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).