1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C22H21N5O3S3 — CID 2116390

IUPAC1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2cccs2)n1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C22H21N5O3S3/c28-20(15-32-22-23-21(24-25-22)19-6-3-13-31-19)26-9-11-27(12-10-26)33(29,30)18-8-7-16-4-1-2-5-17(16)14-18/h1-8,13-14H,9-12,15H2,(H,23,24,25)
InChIKeyLKWJKVAIURFHNT-UHFFFAOYSA-N
MW499.64 g/mol
LogP3.31
Rot. Bonds6

About 1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2116390) has the molecular formula C22H21N5O3S3 and a molecular weight of 499.64 g/mol. Its IUPAC name is 1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2116390
Molecular FormulaC22H21N5O3S3
Molecular Weight499.64 g/mol
Exact Mass499.08
IUPAC Name1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2cccs2)n1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C22H21N5O3S3/c28-20(15-32-22-23-21(24-25-22)19-6-3-13-31-19)26-9-11-27(12-10-26)33(29,30)18-8-7-16-4-1-2-5-17(16)14-18/h1-8,13-14H,9-12,15H2,(H,23,24,25)
InChIKeyLKWJKVAIURFHNT-UHFFFAOYSA-N
XLogP3.31
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2116390) is 1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1n[nH]c(-c2cccs2)n1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of 1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is LKWJKVAIURFHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S3/c28-20(15-32-22-23-21(24-25-22)19-6-3-13-31-19)26-9-11-27(12-10-26)33(29,30)18-8-7-16-4-1-2-5-17(16)14-18/h1-8,13-14H,9-12,15H2,(H,23,24,25).
What are the key properties of 1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 499.64 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2116390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).