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

C19H26N3O4S2+ — CID 9492918

IUPAC(2R)-N-(2-ethoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
SMILESCCOc1ccccc1NC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C19H25N3O4S2/c1-3-26-17-8-5-4-7-16(17)20-19(23)15(2)21-10-12-22(13-11-21)28(24,25)18-9-6-14-27-18/h4-9,14-15H,3,10-13H2,1-2H3,(H,20,23)/p+1/t15-/m1/s1
InChIKeyXGPVPCVFIAABBT-OAHLLOKOSA-O
MW424.57 g/mol
LogP1.06
Rot. Bonds7

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

(2R)-N-(2-ethoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide (PubChem CID 9492918) has the molecular formula C19H26N3O4S2+ and a molecular weight of 424.57 g/mol. Its IUPAC name is (2R)-N-(2-ethoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-(2-ethoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
PubChem CID9492918
Molecular FormulaC19H26N3O4S2+
Molecular Weight424.57 g/mol
Exact Mass424.14
IUPAC Name(2R)-N-(2-ethoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
SMILESCCOc1ccccc1NC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C19H25N3O4S2/c1-3-26-17-8-5-4-7-16(17)20-19(23)15(2)21-10-12-22(13-11-21)28(24,25)18-9-6-14-27-18/h4-9,14-15H,3,10-13H2,1-2H3,(H,20,23)/p+1/t15-/m1/s1
InChIKeyXGPVPCVFIAABBT-OAHLLOKOSA-O
XLogP1.06
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(2,5-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9492843
(2S)-N-(2-ethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461943
(2S)-N-(3-methoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 8745319
(2R)-N-(4-phenoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 2399709
(2R)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 9493947
(2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 9460062
(2R)-N-(3-acetylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 8745871
(2S)-N-(3,4-difluorophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9492913
(2S)-N-(2-chlorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9430279
N-(2-methoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 8745789
(2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methoxyphenyl)propanamide
CID 8512698
(2S)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 9430869

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-ethoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide?
The IUPAC name of (2R)-N-(2-ethoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide (CID 9492918) is (2R)-N-(2-ethoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2R)-N-(2-ethoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide?
The canonical SMILES for (2R)-N-(2-ethoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide is CCOc1ccccc1NC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of (2R)-N-(2-ethoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide?
The InChIKey is XGPVPCVFIAABBT-OAHLLOKOSA-O. The full InChI is InChI=1S/C19H25N3O4S2/c1-3-26-17-8-5-4-7-16(17)20-19(23)15(2)21-10-12-22(13-11-21)28(24,25)18-9-6-14-27-18/h4-9,14-15H,3,10-13H2,1-2H3,(H,20,23)/p+1/t15-/m1/s1.
What are the key properties of (2R)-N-(2-ethoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide?
(2R)-N-(2-ethoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide has a molecular weight of 424.57 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-ethoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide is sourced from PubChem (CID 9492918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).