1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfonyl]piperazin-2-one

C12H11ClN4O3S2 — CID 21092736

IUPAC1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfonyl]piperazin-2-one
SMILESO=C1CNCCN1S(=O)(=O)c1nnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C12H11ClN4O3S2/c13-9-3-1-8(2-4-9)11-15-16-12(21-11)22(19,20)17-6-5-14-7-10(17)18/h1-4,14H,5-7H2
InChIKeyKJUMMGBGANDPCM-UHFFFAOYSA-N
MW358.83 g/mol
LogP0.98
Rot. Bonds3

About 1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfonyl]piperazin-2-one

1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfonyl]piperazin-2-one (PubChem CID 21092736) has the molecular formula C12H11ClN4O3S2 and a molecular weight of 358.83 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfonyl]piperazin-2-one.

Molecular Properties

Compound Name1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfonyl]piperazin-2-one
PubChem CID21092736
Molecular FormulaC12H11ClN4O3S2
Molecular Weight358.83 g/mol
Exact Mass358.00
IUPAC Name1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfonyl]piperazin-2-one
SMILESO=C1CNCCN1S(=O)(=O)c1nnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C12H11ClN4O3S2/c13-9-3-1-8(2-4-9)11-15-16-12(21-11)22(19,20)17-6-5-14-7-10(17)18/h1-4,14H,5-7H2
InChIKeyKJUMMGBGANDPCM-UHFFFAOYSA-N
XLogP0.98
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfonyl]piperazin-2-one?
The IUPAC name of 1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfonyl]piperazin-2-one (CID 21092736) is 1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfonyl]piperazin-2-one.
What is the SMILES notation for 1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfonyl]piperazin-2-one?
The canonical SMILES for 1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfonyl]piperazin-2-one is O=C1CNCCN1S(=O)(=O)c1nnc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of 1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfonyl]piperazin-2-one?
The InChIKey is KJUMMGBGANDPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3S2/c13-9-3-1-8(2-4-9)11-15-16-12(21-11)22(19,20)17-6-5-14-7-10(17)18/h1-4,14H,5-7H2.
What are the key properties of 1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfonyl]piperazin-2-one?
1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfonyl]piperazin-2-one has a molecular weight of 358.83 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfonyl]piperazin-2-one is sourced from PubChem (CID 21092736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).