1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-imino-1,3-thiazol-3-yl)ethanone

C15H17ClN4O3S2 — CID 2085390

IUPAC1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-imino-1,3-thiazol-3-yl)ethanone
SMILES[H]/N=c1\sccn1CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H17ClN4O3S2/c16-12-1-3-13(4-2-12)25(22,23)20-7-5-18(6-8-20)14(21)11-19-9-10-24-15(19)17/h1-4,9-10,17H,5-8,11H2/b17-15-
InChIKeyJGPFTCTYDWHXFF-ICFOKQHNSA-N
MW400.91 g/mol
LogP1.22
Rot. Bonds4

About 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-imino-1,3-thiazol-3-yl)ethanone

1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-imino-1,3-thiazol-3-yl)ethanone (PubChem CID 2085390) has the molecular formula C15H17ClN4O3S2 and a molecular weight of 400.91 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-imino-1,3-thiazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-imino-1,3-thiazol-3-yl)ethanone
PubChem CID2085390
Molecular FormulaC15H17ClN4O3S2
Molecular Weight400.91 g/mol
Exact Mass400.04
IUPAC Name1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-imino-1,3-thiazol-3-yl)ethanone
SMILES[H]/N=c1\sccn1CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H17ClN4O3S2/c16-12-1-3-13(4-2-12)25(22,23)20-7-5-18(6-8-20)14(21)11-19-9-10-24-15(19)17/h1-4,9-10,17H,5-8,11H2/b17-15-
InChIKeyJGPFTCTYDWHXFF-ICFOKQHNSA-N
XLogP1.22
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-imino-1,3-thiazol-3-yl)ethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-imino-1,3-thiazol-3-yl)ethanone (CID 2085390) is 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-imino-1,3-thiazol-3-yl)ethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-imino-1,3-thiazol-3-yl)ethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-imino-1,3-thiazol-3-yl)ethanone is [H]/N=c1\sccn1CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-imino-1,3-thiazol-3-yl)ethanone?
The InChIKey is JGPFTCTYDWHXFF-ICFOKQHNSA-N. The full InChI is InChI=1S/C15H17ClN4O3S2/c16-12-1-3-13(4-2-12)25(22,23)20-7-5-18(6-8-20)14(21)11-19-9-10-24-15(19)17/h1-4,9-10,17H,5-8,11H2/b17-15-.
What are the key properties of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-imino-1,3-thiazol-3-yl)ethanone?
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-imino-1,3-thiazol-3-yl)ethanone has a molecular weight of 400.91 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-imino-1,3-thiazol-3-yl)ethanone is sourced from PubChem (CID 2085390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).