[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C20H24N2O3S2 — CID 2648555

IUPAC[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCCC4)CC2)cc1
InChIInChI=1S/C20H24N2O3S2/c1-15-6-8-17(9-7-15)27(24,25)22-12-10-21(11-13-22)20(23)19-14-16-4-2-3-5-18(16)26-19/h6-9,14H,2-5,10-13H2,1H3
InChIKeyKEJSMMOPNJYGCY-UHFFFAOYSA-N
MW404.56 g/mol
LogP3.08
Rot. Bonds3

About [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 2648555) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID2648555
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC Name[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCCC4)CC2)cc1
InChIInChI=1S/C20H24N2O3S2/c1-15-6-8-17(9-7-15)27(24,25)22-12-10-21(11-13-22)20(23)19-14-16-4-2-3-5-18(16)26-19/h6-9,14H,2-5,10-13H2,1H3
InChIKeyKEJSMMOPNJYGCY-UHFFFAOYSA-N
XLogP3.08
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone 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 [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 2648555) is [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCCC4)CC2)cc1.
What is the InChIKey of [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is KEJSMMOPNJYGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S2/c1-15-6-8-17(9-7-15)27(24,25)22-12-10-21(11-13-22)20(23)19-14-16-4-2-3-5-18(16)26-19/h6-9,14H,2-5,10-13H2,1H3.
What are the key properties of [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 404.56 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 2648555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).