1-[4-(benzenesulfonyl)piperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone

C16H18N4O3S2 — CID 2122333

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
SMILESO=C(CSc1ncccn1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C16H18N4O3S2/c21-15(13-24-16-17-7-4-8-18-16)19-9-11-20(12-10-19)25(22,23)14-5-2-1-3-6-14/h1-8H,9-13H2
InChIKeyNUXDDYNDNCGTRP-UHFFFAOYSA-N
MW378.48 g/mol
LogP1.10
Rot. Bonds5

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone (PubChem CID 2122333) has the molecular formula C16H18N4O3S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
PubChem CID2122333
Molecular FormulaC16H18N4O3S2
Molecular Weight378.48 g/mol
Exact Mass378.08
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
SMILESO=C(CSc1ncccn1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C16H18N4O3S2/c21-15(13-24-16-17-7-4-8-18-16)19-9-11-20(12-10-19)25(22,23)14-5-2-1-3-6-14/h1-8H,9-13H2
InChIKeyNUXDDYNDNCGTRP-UHFFFAOYSA-N
XLogP1.10
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-pyrimidin-2-ylsulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 2462840
N-(2-pyrimidin-2-ylsulfanylpropyl)benzenesulfonamide
CID 4459245
4-fluoro-N-methyl-N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]benzenesulfonamide
CID 9169610
2-[4-(Benzenesulfonyl)piperazin-1-yl]pyrimidine
CID 4669887
2-(4-((4-Fluorophenyl)sulfonyl)piperazin-1-yl)pyrimidine
CID 846131
4-Methyl-2-pyrimidinyl 2-oxo-2-(4-phenyl-1-piperazinyl)ethyl sulfide
CID 851620
N-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]sulfonyl}phenyl)acetamide
CID 1293819
2-[(4,6-dimethyl-2-pyrimidinyl)thio]-N-{4-[(2-pyrimidinylamino)sulfonyl]phenyl}acetamide
CID 2196065
4-chloro-N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2488220
N-(4-piperidin-1-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2592872
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 4-pyrimidin-2-ylpiperazine-1-carbodithioate
CID 162651445
2-{4-[(2,5-Difluorophenyl)sulfonyl]piperazin-1-yl}pyrimidine
CID 17375853

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone (CID 2122333) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone is O=C(CSc1ncccn1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone?
The InChIKey is NUXDDYNDNCGTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S2/c21-15(13-24-16-17-7-4-8-18-16)19-9-11-20(12-10-19)25(22,23)14-5-2-1-3-6-14/h1-8H,9-13H2.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone has a molecular weight of 378.48 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone is sourced from PubChem (CID 2122333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).