2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide

C16H23F2N4O4S+ — CID 8797288

IUPAC2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide
SMILESCCNC(=O)CNC(=O)C[NH+]1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C16H22F2N4O4S/c1-2-19-15(23)10-20-16(24)11-21-5-7-22(8-6-21)27(25,26)14-9-12(17)3-4-13(14)18/h3-4,9H,2,5-8,10-11H2,1H3,(H,19,23)(H,20,24)/p+1
InChIKeyYAVUMOUUTRVHJO-UHFFFAOYSA-O
MW405.45 g/mol
LogP-1.89
Rot. Bonds7

About 2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide

2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide (PubChem CID 8797288) has the molecular formula C16H23F2N4O4S+ and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide.

Molecular Properties

Compound Name2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide
PubChem CID8797288
Molecular FormulaC16H23F2N4O4S+
Molecular Weight405.45 g/mol
Exact Mass405.14
IUPAC Name2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide
SMILESCCNC(=O)CNC(=O)C[NH+]1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C16H22F2N4O4S/c1-2-19-15(23)10-20-16(24)11-21-5-7-22(8-6-21)27(25,26)14-9-12(17)3-4-13(14)18/h3-4,9H,2,5-8,10-11H2,1H3,(H,19,23)(H,20,24)/p+1
InChIKeyYAVUMOUUTRVHJO-UHFFFAOYSA-O
XLogP-1.89
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 5-1.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylpropanamide
CID 8797317
2-[[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide
CID 8680953
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 8796891
2-[[2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-N-ethylacetamide
CID 8771582
N-ethyl-2-[[2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetamide
CID 8688792
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
CID 8771343
N-(ethylcarbamoyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8966342
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8690303
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-propylacetamide
CID 17451454
N-butyl-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 26630104
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylphenyl)acetamide
CID 8771301
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8688476

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide?
The IUPAC name of 2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide (CID 8797288) is 2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide.
What is the SMILES notation for 2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide?
The canonical SMILES for 2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide is CCNC(=O)CNC(=O)C[NH+]1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of 2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide?
The InChIKey is YAVUMOUUTRVHJO-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22F2N4O4S/c1-2-19-15(23)10-20-16(24)11-21-5-7-22(8-6-21)27(25,26)14-9-12(17)3-4-13(14)18/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-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide?
2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide has a molecular weight of 405.45 g/mol, XLogP of -1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide is sourced from PubChem (CID 8797288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).