5-methyl-4-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole

C19H22N4O2S2 — CID 1297846

IUPAC5-methyl-4-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
SMILESCc1ccc2nsnc2c1S(=O)(=O)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C19H22N4O2S2/c1-15-7-8-17-18(21-26-20-17)19(15)27(24,25)23-13-11-22(12-14-23)10-9-16-5-3-2-4-6-16/h2-8H,9-14H2,1H3
InChIKeyZPFBYGRJPVUUAO-UHFFFAOYSA-N
MW402.55 g/mol
LogP2.55
Rot. Bonds5

About 5-methyl-4-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole

5-methyl-4-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole (PubChem CID 1297846) has the molecular formula C19H22N4O2S2 and a molecular weight of 402.55 g/mol. Its IUPAC name is 5-methyl-4-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5-methyl-4-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
PubChem CID1297846
Molecular FormulaC19H22N4O2S2
Molecular Weight402.55 g/mol
Exact Mass402.12
IUPAC Name5-methyl-4-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
SMILESCc1ccc2nsnc2c1S(=O)(=O)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C19H22N4O2S2/c1-15-7-8-17-18(21-26-20-17)19(15)27(24,25)23-13-11-22(12-14-23)10-9-16-5-3-2-4-6-16/h2-8H,9-14H2,1H3
InChIKeyZPFBYGRJPVUUAO-UHFFFAOYSA-N
XLogP2.55
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-methyl-4-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole 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 5-methyl-4-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The IUPAC name of 5-methyl-4-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole (CID 1297846) is 5-methyl-4-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 5-methyl-4-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The canonical SMILES for 5-methyl-4-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole is Cc1ccc2nsnc2c1S(=O)(=O)N1CCN(CCc2ccccc2)CC1.
What is the InChIKey of 5-methyl-4-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The InChIKey is ZPFBYGRJPVUUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S2/c1-15-7-8-17-18(21-26-20-17)19(15)27(24,25)23-13-11-22(12-14-23)10-9-16-5-3-2-4-6-16/h2-8H,9-14H2,1H3.
What are the key properties of 5-methyl-4-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
5-methyl-4-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole has a molecular weight of 402.55 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 1297846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).