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

C21H26N2O4S2 — CID 2579383

IUPAC[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCCC4)CC2)cc1
InChIInChI=1S/C21H26N2O4S2/c1-2-27-17-7-9-18(10-8-17)29(25,26)23-13-11-22(12-14-23)21(24)20-15-16-5-3-4-6-19(16)28-20/h7-10,15H,2-6,11-14H2,1H3
InChIKeyIVYKAVMWXQNGAL-UHFFFAOYSA-N
MW434.58 g/mol
LogP3.17
Rot. Bonds5

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

[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 2579383) has the molecular formula C21H26N2O4S2 and a molecular weight of 434.58 g/mol. Its IUPAC name is [4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID2579383
Molecular FormulaC21H26N2O4S2
Molecular Weight434.58 g/mol
Exact Mass434.13
IUPAC Name[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCCC4)CC2)cc1
InChIInChI=1S/C21H26N2O4S2/c1-2-27-17-7-9-18(10-8-17)29(25,26)23-13-11-22(12-14-23)21(24)20-15-16-5-3-4-6-19(16)28-20/h7-10,15H,2-6,11-14H2,1H3
InChIKeyIVYKAVMWXQNGAL-UHFFFAOYSA-N
XLogP3.17
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 2579383) is [4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCCC4)CC2)cc1.
What is the InChIKey of [4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is IVYKAVMWXQNGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S2/c1-2-27-17-7-9-18(10-8-17)29(25,26)23-13-11-22(12-14-23)21(24)20-15-16-5-3-4-6-19(16)28-20/h7-10,15H,2-6,11-14H2,1H3.
What are the key properties of [4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 434.58 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 2579383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).