(2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide

C15H22FN4O4S+ — CID 8966358

IUPAC(2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C15H21FN4O4S/c1-11(14(21)18-15(22)17-2)19-6-8-20(9-7-19)25(23,24)13-5-3-4-12(16)10-13/h3-5,10-11H,6-9H2,1-2H3,(H2,17,18,21,22)/p+1/t11-/m1/s1
InChIKeyQPLDYPDPGXWLDN-LLVKDONJSA-O
MW373.43 g/mol
LogP-1.44
Rot. Bonds4

About (2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide

(2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide (PubChem CID 8966358) has the molecular formula C15H22FN4O4S+ and a molecular weight of 373.43 g/mol. Its IUPAC name is (2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide
PubChem CID8966358
Molecular FormulaC15H22FN4O4S+
Molecular Weight373.43 g/mol
Exact Mass373.13
IUPAC Name(2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C15H21FN4O4S/c1-11(14(21)18-15(22)17-2)19-6-8-20(9-7-19)25(23,24)13-5-3-4-12(16)10-13/h3-5,10-11H,6-9H2,1-2H3,(H2,17,18,21,22)/p+1/t11-/m1/s1
InChIKeyQPLDYPDPGXWLDN-LLVKDONJSA-O
XLogP-1.44
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 5-1.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide
CID 9349031
(2S)-N-benzyl-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8517053
(2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide
CID 8966497
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 8692524
(2R)-N-(methylcarbamoyl)-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8748050
N-[(2R)-butan-2-yl]-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9023311
N-(benzylcarbamoyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 46630456
(2R)-N-(cyclopentylcarbamoyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 9493229
methyl N-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanoyl]carbamate
CID 8692674
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide
CID 9493941
(2S)-N-(tert-butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 9493670
1-(3-fluorophenyl)sulfonyl-2,5-dihydropyrrole
CID 3830927

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide?
The IUPAC name of (2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide (CID 8966358) is (2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for (2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for (2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of (2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide?
The InChIKey is QPLDYPDPGXWLDN-LLVKDONJSA-O. The full InChI is InChI=1S/C15H21FN4O4S/c1-11(14(21)18-15(22)17-2)19-6-8-20(9-7-19)25(23,24)13-5-3-4-12(16)10-13/h3-5,10-11H,6-9H2,1-2H3,(H2,17,18,21,22)/p+1/t11-/m1/s1.
What are the key properties of (2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide?
(2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide has a molecular weight of 373.43 g/mol, XLogP of -1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 8966358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).