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

C17H25F2N4O4S+ — CID 8797317

IUPAC(2R)-2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)[C@@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H24F2N4O4S/c1-3-20-17(25)12(2)21-16(24)11-22-6-8-23(9-7-22)28(26,27)15-10-13(18)4-5-14(15)19/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,20,25)(H,21,24)/p+1/t12-/m1/s1
InChIKeyCUGKHAFOZPORLK-GFCCVEGCSA-O
MW419.47 g/mol
LogP-1.51
Rot. Bonds7

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

(2R)-2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylpropanamide (PubChem CID 8797317) has the molecular formula C17H25F2N4O4S+ and a molecular weight of 419.47 g/mol. Its IUPAC name is (2R)-2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylpropanamide
PubChem CID8797317
Molecular FormulaC17H25F2N4O4S+
Molecular Weight419.47 g/mol
Exact Mass419.16
IUPAC Name(2R)-2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)[C@@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H24F2N4O4S/c1-3-20-17(25)12(2)21-16(24)11-22-6-8-23(9-7-22)28(26,27)15-10-13(18)4-5-14(15)19/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,20,25)(H,21,24)/p+1/t12-/m1/s1
InChIKeyCUGKHAFOZPORLK-GFCCVEGCSA-O
XLogP-1.51
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 5-1.51
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-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 8796891
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
CID 8771343
(2R)-2-[[2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetyl]amino]-N-propylpropanamide
CID 8692700
(2S)-2-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-N-ethylpropanamide
CID 8597347
N-[(2R)-butan-2-yl]-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9023311
N-(ethylcarbamoyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8966342
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-yl]-N-propylacetamide
CID 17451454
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8796871
N-butyl-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 26630104
ethyl 4-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8544178

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylpropanamide?
The IUPAC name of (2R)-2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylpropanamide (CID 8797317) is (2R)-2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylpropanamide?
The canonical SMILES for (2R)-2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylpropanamide is CCNC(=O)[C@@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of (2R)-2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylpropanamide?
The InChIKey is CUGKHAFOZPORLK-GFCCVEGCSA-O. The full InChI is InChI=1S/C17H24F2N4O4S/c1-3-20-17(25)12(2)21-16(24)11-22-6-8-23(9-7-22)28(26,27)15-10-13(18)4-5-14(15)19/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,20,25)(H,21,24)/p+1/t12-/m1/s1.
What are the key properties of (2R)-2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylpropanamide?
(2R)-2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylpropanamide has a molecular weight of 419.47 g/mol, XLogP of -1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 8797317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).