(2S)-N-(3,4-difluorophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide

C17H20F2N3O3S2+ — CID 9492913

IUPAC(2S)-N-(3,4-difluorophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(F)c(F)c1)[NH+]1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C17H19F2N3O3S2/c1-12(17(23)20-13-4-5-14(18)15(19)11-13)21-6-8-22(9-7-21)27(24,25)16-3-2-10-26-16/h2-5,10-12H,6-9H2,1H3,(H,20,23)/p+1/t12-/m0/s1
InChIKeyUZGUVRLFLBFNBE-LBPRGKRZSA-O
MW416.50 g/mol
LogP0.94
Rot. Bonds5

About (2S)-N-(3,4-difluorophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide

(2S)-N-(3,4-difluorophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide (PubChem CID 9492913) has the molecular formula C17H20F2N3O3S2+ and a molecular weight of 416.50 g/mol. Its IUPAC name is (2S)-N-(3,4-difluorophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(3,4-difluorophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
PubChem CID9492913
Molecular FormulaC17H20F2N3O3S2+
Molecular Weight416.50 g/mol
Exact Mass416.09
IUPAC Name(2S)-N-(3,4-difluorophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(F)c(F)c1)[NH+]1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C17H19F2N3O3S2/c1-12(17(23)20-13-4-5-14(18)15(19)11-13)21-6-8-22(9-7-21)27(24,25)16-3-2-10-26-16/h2-5,10-12H,6-9H2,1H3,(H,20,23)/p+1/t12-/m0/s1
InChIKeyUZGUVRLFLBFNBE-LBPRGKRZSA-O
XLogP0.94
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(3-acetylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 8745871
(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
(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-(3,4-difluorophenyl)propanamide
CID 9276460
(2R)-N-(2,5-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9492843
(3S)-N-(3,4-difluorophenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 7012522
(2R)-N-(2-ethoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9492918
(2R)-N-(3,4-difluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461926
N-(3-chloro-4-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 8745682
N-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 2655749
(2R)-N-(3-fluoro-4-methylphenyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 40644975
(2S)-N-(4-phenoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide
CID 2399708

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,4-difluorophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide?
The IUPAC name of (2S)-N-(3,4-difluorophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide (CID 9492913) is (2S)-N-(3,4-difluorophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(3,4-difluorophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide?
The canonical SMILES for (2S)-N-(3,4-difluorophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide is C[C@@H](C(=O)Nc1ccc(F)c(F)c1)[NH+]1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of (2S)-N-(3,4-difluorophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide?
The InChIKey is UZGUVRLFLBFNBE-LBPRGKRZSA-O. The full InChI is InChI=1S/C17H19F2N3O3S2/c1-12(17(23)20-13-4-5-14(18)15(19)11-13)21-6-8-22(9-7-21)27(24,25)16-3-2-10-26-16/h2-5,10-12H,6-9H2,1H3,(H,20,23)/p+1/t12-/m0/s1.
What are the key properties of (2S)-N-(3,4-difluorophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide?
(2S)-N-(3,4-difluorophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide has a molecular weight of 416.50 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,4-difluorophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide is sourced from PubChem (CID 9492913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).