N-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide

C18H24N3O3S2+ — CID 2655749

IUPACN-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
SMILESCc1ccc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3cccs3)CC2)cc1C
InChIInChI=1S/C18H23N3O3S2/c1-14-5-6-16(12-15(14)2)19-17(22)13-20-7-9-21(10-8-20)26(23,24)18-4-3-11-25-18/h3-6,11-12H,7-10,13H2,1-2H3,(H,19,22)/p+1
InChIKeyGZXIZYCSAMUODZ-UHFFFAOYSA-O
MW394.54 g/mol
LogP0.89
Rot. Bonds5

About N-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide

N-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide (PubChem CID 2655749) has the molecular formula C18H24N3O3S2+ and a molecular weight of 394.54 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
PubChem CID2655749
Molecular FormulaC18H24N3O3S2+
Molecular Weight394.54 g/mol
Exact Mass394.13
IUPAC NameN-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
SMILESCc1ccc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3cccs3)CC2)cc1C
InChIInChI=1S/C18H23N3O3S2/c1-14-5-6-16(12-15(14)2)19-17(22)13-20-7-9-21(10-8-20)26(23,24)18-4-3-11-25-18/h3-6,11-12H,7-10,13H2,1-2H3,(H,19,22)/p+1
InChIKeyGZXIZYCSAMUODZ-UHFFFAOYSA-O
XLogP0.89
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 8745682
N-naphthalen-2-yl-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 8745758
N-(5-chloro-2-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 2162492
N-(4-cyanophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 8745828
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 9443438
N-(3-cyanothiophen-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 8745941
N-benzhydryl-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 2655781
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 8704659
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 8758102
N-(3,4-dimethylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542754
N-[2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)ethyl]acetamide
CID 8686905
N-(3,4-dimethylphenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 110341686

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide (CID 2655749) is N-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide is Cc1ccc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3cccs3)CC2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide?
The InChIKey is GZXIZYCSAMUODZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23N3O3S2/c1-14-5-6-16(12-15(14)2)19-17(22)13-20-7-9-21(10-8-20)26(23,24)18-4-3-11-25-18/h3-6,11-12H,7-10,13H2,1-2H3,(H,19,22)/p+1.
What are the key properties of N-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide?
N-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 394.54 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 2655749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).