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

C21H26N2O3S2 — CID 4796338

IUPAC[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCCC4)CC2)c(C)c1
InChIInChI=1S/C21H26N2O3S2/c1-15-7-8-20(16(2)13-15)28(25,26)23-11-9-22(10-12-23)21(24)19-14-17-5-3-4-6-18(17)27-19/h7-8,13-14H,3-6,9-12H2,1-2H3
InChIKeyWCGBVGPTHBUCSH-UHFFFAOYSA-N
MW418.58 g/mol
LogP3.39
Rot. Bonds3

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

[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 4796338) has the molecular formula C21H26N2O3S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID4796338
Molecular FormulaC21H26N2O3S2
Molecular Weight418.58 g/mol
Exact Mass418.14
IUPAC Name[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCCC4)CC2)c(C)c1
InChIInChI=1S/C21H26N2O3S2/c1-15-7-8-20(16(2)13-15)28(25,26)23-11-9-22(10-12-23)21(24)19-14-17-5-3-4-6-18(17)27-19/h7-8,13-14H,3-6,9-12H2,1-2H3
InChIKeyWCGBVGPTHBUCSH-UHFFFAOYSA-N
XLogP3.39
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 4796338) is [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [4-(2,4-dimethylphenyl)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)c(C)c1.
What is the InChIKey of [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is WCGBVGPTHBUCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S2/c1-15-7-8-20(16(2)13-15)28(25,26)23-11-9-22(10-12-23)21(24)19-14-17-5-3-4-6-18(17)27-19/h7-8,13-14H,3-6,9-12H2,1-2H3.
What are the key properties of [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 418.58 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 4796338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).