(2R)-N-(3-acetylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide

C19H24N3O4S2+ — CID 8745871

IUPAC(2R)-N-(3-acetylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
SMILESCC(=O)c1cccc(NC(=O)[C@@H](C)[NH+]2CCN(S(=O)(=O)c3cccs3)CC2)c1
InChIInChI=1S/C19H23N3O4S2/c1-14(19(24)20-17-6-3-5-16(13-17)15(2)23)21-8-10-22(11-9-21)28(25,26)18-7-4-12-27-18/h3-7,12-14H,8-11H2,1-2H3,(H,20,24)/p+1/t14-/m1/s1
InChIKeyWSCVGLBYTZBMJK-CQSZACIVSA-O
MW422.55 g/mol
LogP0.87
Rot. Bonds6

About (2R)-N-(3-acetylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide

(2R)-N-(3-acetylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide (PubChem CID 8745871) has the molecular formula C19H24N3O4S2+ and a molecular weight of 422.55 g/mol. Its IUPAC name is (2R)-N-(3-acetylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-(3-acetylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
PubChem CID8745871
Molecular FormulaC19H24N3O4S2+
Molecular Weight422.55 g/mol
Exact Mass422.12
IUPAC Name(2R)-N-(3-acetylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
SMILESCC(=O)c1cccc(NC(=O)[C@@H](C)[NH+]2CCN(S(=O)(=O)c3cccs3)CC2)c1
InChIInChI=1S/C19H23N3O4S2/c1-14(19(24)20-17-6-3-5-16(13-17)15(2)23)21-8-10-22(11-9-21)28(25,26)18-7-4-12-27-18/h3-7,12-14H,8-11H2,1-2H3,(H,20,24)/p+1/t14-/m1/s1
InChIKeyWSCVGLBYTZBMJK-CQSZACIVSA-O
XLogP0.87
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(3-methoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 8745319
(2S)-N-(3,4-difluorophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9492913
(2S)-N-(3-acetylphenyl)-2-(4-acetylpiperazin-1-ium-1-yl)propanamide
CID 8904387
(2R)-N-(4-phenoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 2399709
(2R)-N-(2,5-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9492843
(2R)-N-(3-acetylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
CID 2612747
N-(3-carbamoylphenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 26665541
(2R)-N-(2-ethoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9492918
(2S)-N-(3-acetylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8547240
(2R)-N-(4-acetylphenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanamide
CID 8004143
N-(3-acetylphenyl)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanamide
CID 53119060
(2S)-N-(3-acetylphenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]propanamide
CID 8903613

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-acetylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide?
The IUPAC name of (2R)-N-(3-acetylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide (CID 8745871) is (2R)-N-(3-acetylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2R)-N-(3-acetylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide?
The canonical SMILES for (2R)-N-(3-acetylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide is CC(=O)c1cccc(NC(=O)[C@@H](C)[NH+]2CCN(S(=O)(=O)c3cccs3)CC2)c1.
What is the InChIKey of (2R)-N-(3-acetylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide?
The InChIKey is WSCVGLBYTZBMJK-CQSZACIVSA-O. The full InChI is InChI=1S/C19H23N3O4S2/c1-14(19(24)20-17-6-3-5-16(13-17)15(2)23)21-8-10-22(11-9-21)28(25,26)18-7-4-12-27-18/h3-7,12-14H,8-11H2,1-2H3,(H,20,24)/p+1/t14-/m1/s1.
What are the key properties of (2R)-N-(3-acetylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide?
(2R)-N-(3-acetylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide has a molecular weight of 422.55 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-acetylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide is sourced from PubChem (CID 8745871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).