4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,2,5-thiadiazol-3-one

C13H16N4O3S2 — CID 122211896

IUPAC4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,2,5-thiadiazol-3-one
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ns[nH]c3=O)CC2)cc1
InChIInChI=1S/C13H16N4O3S2/c1-10-2-4-11(5-3-10)22(19,20)17-8-6-16(7-9-17)12-13(18)15-21-14-12/h2-5H,6-9H2,1H3,(H,15,18)
InChIKeyNWWGHAYUMYUNNU-UHFFFAOYSA-N
MW340.43 g/mol
LogP0.65
Rot. Bonds3

About 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,2,5-thiadiazol-3-one

4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,2,5-thiadiazol-3-one (PubChem CID 122211896) has the molecular formula C13H16N4O3S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,2,5-thiadiazol-3-one.

Molecular Properties

Compound Name4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,2,5-thiadiazol-3-one
PubChem CID122211896
Molecular FormulaC13H16N4O3S2
Molecular Weight340.43 g/mol
Exact Mass340.07
IUPAC Name4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,2,5-thiadiazol-3-one
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ns[nH]c3=O)CC2)cc1
InChIInChI=1S/C13H16N4O3S2/c1-10-2-4-11(5-3-10)22(19,20)17-8-6-16(7-9-17)12-13(18)15-21-14-12/h2-5H,6-9H2,1H3,(H,15,18)
InChIKeyNWWGHAYUMYUNNU-UHFFFAOYSA-N
XLogP0.65
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carbonitrile
CID 2822709
1-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 785540
1-(2-methylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 674120
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
1-(5-iodo-2-methylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 59563961
1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
CID 172867320
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carboxylic acid
CID 45422859
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-(4-methylphenyl)sulfonyl-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 22772839
1-methyl-4-[4-(4-methylphenyl)phenyl]sulfonylpiperazine
CID 889439

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,2,5-thiadiazol-3-one?
The IUPAC name of 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,2,5-thiadiazol-3-one (CID 122211896) is 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,2,5-thiadiazol-3-one.
What is the SMILES notation for 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,2,5-thiadiazol-3-one?
The canonical SMILES for 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,2,5-thiadiazol-3-one is Cc1ccc(S(=O)(=O)N2CCN(c3ns[nH]c3=O)CC2)cc1.
What is the InChIKey of 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,2,5-thiadiazol-3-one?
The InChIKey is NWWGHAYUMYUNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S2/c1-10-2-4-11(5-3-10)22(19,20)17-8-6-16(7-9-17)12-13(18)15-21-14-12/h2-5H,6-9H2,1H3,(H,15,18).
What are the key properties of 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,2,5-thiadiazol-3-one?
4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,2,5-thiadiazol-3-one has a molecular weight of 340.43 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,2,5-thiadiazol-3-one is sourced from PubChem (CID 122211896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).