1-[3-(benzenesulfonyl)-1-benzothiophen-7-yl]piperazine

C18H18N2O2S2 — CID 10178788

IUPAC1-[3-(benzenesulfonyl)-1-benzothiophen-7-yl]piperazine
SMILESO=S(=O)(c1ccccc1)c1csc2c(N3CCNCC3)cccc12
InChIInChI=1S/C18H18N2O2S2/c21-24(22,14-5-2-1-3-6-14)17-13-23-18-15(17)7-4-8-16(18)20-11-9-19-10-12-20/h1-8,13,19H,9-12H2
InChIKeyHDLSZDFKDVHVEL-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.14
Rot. Bonds3

About 1-[3-(benzenesulfonyl)-1-benzothiophen-7-yl]piperazine

1-[3-(benzenesulfonyl)-1-benzothiophen-7-yl]piperazine (PubChem CID 10178788) has the molecular formula C18H18N2O2S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)-1-benzothiophen-7-yl]piperazine.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)-1-benzothiophen-7-yl]piperazine
PubChem CID10178788
Molecular FormulaC18H18N2O2S2
Molecular Weight358.49 g/mol
Exact Mass358.08
IUPAC Name1-[3-(benzenesulfonyl)-1-benzothiophen-7-yl]piperazine
SMILESO=S(=O)(c1ccccc1)c1csc2c(N3CCNCC3)cccc12
InChIInChI=1S/C18H18N2O2S2/c21-24(22,14-5-2-1-3-6-14)17-13-23-18-15(17)7-4-8-16(18)20-11-9-19-10-12-20/h1-8,13,19H,9-12H2
InChIKeyHDLSZDFKDVHVEL-UHFFFAOYSA-N
XLogP3.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)-1-benzothiophen-7-yl]piperazine?
The IUPAC name of 1-[3-(benzenesulfonyl)-1-benzothiophen-7-yl]piperazine (CID 10178788) is 1-[3-(benzenesulfonyl)-1-benzothiophen-7-yl]piperazine.
What is the SMILES notation for 1-[3-(benzenesulfonyl)-1-benzothiophen-7-yl]piperazine?
The canonical SMILES for 1-[3-(benzenesulfonyl)-1-benzothiophen-7-yl]piperazine is O=S(=O)(c1ccccc1)c1csc2c(N3CCNCC3)cccc12.
What is the InChIKey of 1-[3-(benzenesulfonyl)-1-benzothiophen-7-yl]piperazine?
The InChIKey is HDLSZDFKDVHVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S2/c21-24(22,14-5-2-1-3-6-14)17-13-23-18-15(17)7-4-8-16(18)20-11-9-19-10-12-20/h1-8,13,19H,9-12H2.
What are the key properties of 1-[3-(benzenesulfonyl)-1-benzothiophen-7-yl]piperazine?
1-[3-(benzenesulfonyl)-1-benzothiophen-7-yl]piperazine has a molecular weight of 358.49 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)-1-benzothiophen-7-yl]piperazine is sourced from PubChem (CID 10178788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).