N-(2,6-dimethylphenyl)-2-[3,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)piperazin-1-yl]acetamide

C25H34N4O3S — CID 23403502

IUPACN-(2,6-dimethylphenyl)-2-[3,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)piperazin-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CC(C)N(S(=O)(=O)c2ccc3c(c2)CNCC3)C(C)C1
InChIInChI=1S/C25H34N4O3S/c1-17-6-5-7-18(2)25(17)27-24(30)16-28-14-19(3)29(20(4)15-28)33(31,32)23-9-8-21-10-11-26-13-22(21)12-23/h5-9,12,19-20,26H,10-11,13-16H2,1-4H3,(H,27,30)
InChIKeyWJFYBWHFMUXFRL-UHFFFAOYSA-N
MW470.64 g/mol
LogP2.67
Rot. Bonds5

About N-(2,6-dimethylphenyl)-2-[3,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)piperazin-1-yl]acetamide

N-(2,6-dimethylphenyl)-2-[3,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)piperazin-1-yl]acetamide (PubChem CID 23403502) has the molecular formula C25H34N4O3S and a molecular weight of 470.64 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[3,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[3,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)piperazin-1-yl]acetamide
PubChem CID23403502
Molecular FormulaC25H34N4O3S
Molecular Weight470.64 g/mol
Exact Mass470.24
IUPAC NameN-(2,6-dimethylphenyl)-2-[3,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)piperazin-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CC(C)N(S(=O)(=O)c2ccc3c(c2)CNCC3)C(C)C1
InChIInChI=1S/C25H34N4O3S/c1-17-6-5-7-18(2)25(17)27-24(30)16-28-14-19(3)29(20(4)15-28)33(31,32)23-9-8-21-10-11-26-13-22(21)12-23/h5-9,12,19-20,26H,10-11,13-16H2,1-4H3,(H,27,30)
InChIKeyWJFYBWHFMUXFRL-UHFFFAOYSA-N
XLogP2.67
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(2,6-dimethylphenyl)-2-[3,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)piperazin-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 N-(2,6-dimethylphenyl)-2-[3,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)piperazin-1-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[3,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)piperazin-1-yl]acetamide (CID 23403502) is N-(2,6-dimethylphenyl)-2-[3,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[3,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[3,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)piperazin-1-yl]acetamide is Cc1cccc(C)c1NC(=O)CN1CC(C)N(S(=O)(=O)c2ccc3c(c2)CNCC3)C(C)C1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[3,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)piperazin-1-yl]acetamide?
The InChIKey is WJFYBWHFMUXFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3S/c1-17-6-5-7-18(2)25(17)27-24(30)16-28-14-19(3)29(20(4)15-28)33(31,32)23-9-8-21-10-11-26-13-22(21)12-23/h5-9,12,19-20,26H,10-11,13-16H2,1-4H3,(H,27,30).
What are the key properties of N-(2,6-dimethylphenyl)-2-[3,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)piperazin-1-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[3,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)piperazin-1-yl]acetamide has a molecular weight of 470.64 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[3,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 23403502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).