1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

C20H20N4O3S4 — CID 2126315

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESO=C(CSc1nn(-c2ccccc2)c(=S)s1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H20N4O3S4/c25-18(15-29-19-21-24(20(28)30-19)16-7-3-1-4-8-16)22-11-13-23(14-12-22)31(26,27)17-9-5-2-6-10-17/h1-10H,11-15H2
InChIKeyHXSPAJUGTOOITC-UHFFFAOYSA-N
MW492.67 g/mol
LogP3.29
Rot. Bonds6

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (PubChem CID 2126315) has the molecular formula C20H20N4O3S4 and a molecular weight of 492.67 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
PubChem CID2126315
Molecular FormulaC20H20N4O3S4
Molecular Weight492.67 g/mol
Exact Mass492.04
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESO=C(CSc1nn(-c2ccccc2)c(=S)s1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H20N4O3S4/c25-18(15-29-19-21-24(20(28)30-19)16-7-3-1-4-8-16)22-11-13-23(14-12-22)31(26,27)17-9-5-2-6-10-17/h1-10H,11-15H2
InChIKeyHXSPAJUGTOOITC-UHFFFAOYSA-N
XLogP3.29
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.67
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
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1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
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1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
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benzyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 84603930
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5-(1,3-dioxolan-2-ylmethylsulfanyl)-3-phenyl-1,3,4-thiadiazole-2-thione
CID 56794394
2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 4857862
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone
CID 55539083
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2525846

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (CID 2126315) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is O=C(CSc1nn(-c2ccccc2)c(=S)s1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is HXSPAJUGTOOITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S4/c25-18(15-29-19-21-24(20(28)30-19)16-7-3-1-4-8-16)22-11-13-23(14-12-22)31(26,27)17-9-5-2-6-10-17/h1-10H,11-15H2.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 492.67 g/mol, XLogP of 3.29, 6 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-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 2126315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).