1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C20H23N5O3S3 — CID 2161195

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nnc1-c1cccs1
InChIInChI=1S/C20H23N5O3S3/c1-2-25-19(17-9-6-14-29-17)21-22-20(25)30-15-18(26)23-10-12-24(13-11-23)31(27,28)16-7-4-3-5-8-16/h3-9,14H,2,10-13,15H2,1H3
InChIKeyKCJOEEKCOVYHCV-UHFFFAOYSA-N
MW477.64 g/mol
LogP2.65
Rot. Bonds7

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2161195) has the molecular formula C20H23N5O3S3 and a molecular weight of 477.64 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2161195
Molecular FormulaC20H23N5O3S3
Molecular Weight477.64 g/mol
Exact Mass477.10
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nnc1-c1cccs1
InChIInChI=1S/C20H23N5O3S3/c1-2-25-19(17-9-6-14-29-17)21-22-20(25)30-15-18(26)23-10-12-24(13-11-23)31(27,28)16-7-4-3-5-8-16/h3-9,14H,2,10-13,15H2,1H3
InChIKeyKCJOEEKCOVYHCV-UHFFFAOYSA-N
XLogP2.65
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.64
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2161195) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nnc1-c1cccs1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is KCJOEEKCOVYHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S3/c1-2-25-19(17-9-6-14-29-17)21-22-20(25)30-15-18(26)23-10-12-24(13-11-23)31(27,28)16-7-4-3-5-8-16/h3-9,14H,2,10-13,15H2,1H3.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 477.64 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2161195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).