2-[[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide

C16H23ClFN4O4S+ — CID 8680953

IUPAC2-[[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide
SMILESCCNC(=O)CNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H22ClFN4O4S/c1-2-19-15(23)10-20-16(24)11-21-5-7-22(8-6-21)27(25,26)12-3-4-14(18)13(17)9-12/h3-4,9H,2,5-8,10-11H2,1H3,(H,19,23)(H,20,24)/p+1
InChIKeyDVPZMDZUNAKBNA-UHFFFAOYSA-O
MW421.90 g/mol
LogP-1.38
Rot. Bonds7

About 2-[[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide

2-[[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide (PubChem CID 8680953) has the molecular formula C16H23ClFN4O4S+ and a molecular weight of 421.90 g/mol. Its IUPAC name is 2-[[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide.

Molecular Properties

Compound Name2-[[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide
PubChem CID8680953
Molecular FormulaC16H23ClFN4O4S+
Molecular Weight421.90 g/mol
Exact Mass421.11
IUPAC Name2-[[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide
SMILESCCNC(=O)CNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H22ClFN4O4S/c1-2-19-15(23)10-20-16(24)11-21-5-7-22(8-6-21)27(25,26)12-3-4-14(18)13(17)9-12/h3-4,9H,2,5-8,10-11H2,1H3,(H,19,23)(H,20,24)/p+1
InChIKeyDVPZMDZUNAKBNA-UHFFFAOYSA-O
XLogP-1.38
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 5-1.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide
CID 8797288
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide
CID 8680917
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 9349010
2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 8748312
N-ethyl-2-[[2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetamide
CID 8688792
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-propan-2-yl-2-[[2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetamide
CID 8819321
N-(ethylcarbamoyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8966342
N-(4-chloro-2-fluorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2656143
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8688476
1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide?
The IUPAC name of 2-[[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide (CID 8680953) is 2-[[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide.
What is the SMILES notation for 2-[[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide?
The canonical SMILES for 2-[[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide is CCNC(=O)CNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 2-[[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide?
The InChIKey is DVPZMDZUNAKBNA-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22ClFN4O4S/c1-2-19-15(23)10-20-16(24)11-21-5-7-22(8-6-21)27(25,26)12-3-4-14(18)13(17)9-12/h3-4,9H,2,5-8,10-11H2,1H3,(H,19,23)(H,20,24)/p+1.
What are the key properties of 2-[[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide?
2-[[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide has a molecular weight of 421.90 g/mol, XLogP of -1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide is sourced from PubChem (CID 8680953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).