2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

C24H32N3O3S+ — CID 2122910

IUPAC2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)N[C@@H]3CCCc4ccccc43)CC2)cc1C
InChIInChI=1S/C24H31N3O3S/c1-18-10-11-21(16-19(18)2)31(29,30)27-14-12-26(13-15-27)17-24(28)25-23-9-5-7-20-6-3-4-8-22(20)23/h3-4,6,8,10-11,16,23H,5,7,9,12-15,17H2,1-2H3,(H,25,28)/p+1/t23-/m1/s1
InChIKeyVQUOOXXLEYOHMI-HSZRJFAPSA-O
MW442.61 g/mol
LogP1.39
Rot. Bonds5

About 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (PubChem CID 2122910) has the molecular formula C24H32N3O3S+ and a molecular weight of 442.61 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
PubChem CID2122910
Molecular FormulaC24H32N3O3S+
Molecular Weight442.61 g/mol
Exact Mass442.22
IUPAC Name2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)N[C@@H]3CCCc4ccccc43)CC2)cc1C
InChIInChI=1S/C24H31N3O3S/c1-18-10-11-21(16-19(18)2)31(29,30)27-14-12-26(13-15-27)17-24(28)25-23-9-5-7-20-6-3-4-8-22(20)23/h3-4,6,8,10-11,16,23H,5,7,9,12-15,17H2,1-2H3,(H,25,28)/p+1/t23-/m1/s1
InChIKeyVQUOOXXLEYOHMI-HSZRJFAPSA-O
XLogP1.39
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The IUPAC name of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (CID 2122910) is 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.
What is the SMILES notation for 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The canonical SMILES for 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is Cc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)N[C@@H]3CCCc4ccccc43)CC2)cc1C.
What is the InChIKey of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The InChIKey is VQUOOXXLEYOHMI-HSZRJFAPSA-O. The full InChI is InChI=1S/C24H31N3O3S/c1-18-10-11-21(16-19(18)2)31(29,30)27-14-12-26(13-15-27)17-24(28)25-23-9-5-7-20-6-3-4-8-22(20)23/h3-4,6,8,10-11,16,23H,5,7,9,12-15,17H2,1-2H3,(H,25,28)/p+1/t23-/m1/s1.
What are the key properties of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide has a molecular weight of 442.61 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is sourced from PubChem (CID 2122910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).