1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone

C16H16Cl2N2O3S2 — CID 24687442

IUPAC1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C16H16Cl2N2O3S2/c17-12-3-4-14(18)15(10-12)25(22,23)20-7-5-19(6-8-20)16(21)11-13-2-1-9-24-13/h1-4,9-10H,5-8,11H2
InChIKeyKXTPWZDEWFGCAI-UHFFFAOYSA-N
MW419.36 g/mol
LogP3.13
Rot. Bonds4

About 1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone

1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 24687442) has the molecular formula C16H16Cl2N2O3S2 and a molecular weight of 419.36 g/mol. Its IUPAC name is 1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
PubChem CID24687442
Molecular FormulaC16H16Cl2N2O3S2
Molecular Weight419.36 g/mol
Exact Mass418.00
IUPAC Name1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C16H16Cl2N2O3S2/c17-12-3-4-14(18)15(10-12)25(22,23)20-7-5-19(6-8-20)16(21)11-13-2-1-9-24-13/h1-4,9-10H,5-8,11H2
InChIKeyKXTPWZDEWFGCAI-UHFFFAOYSA-N
XLogP3.13
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 2094713
CID 2094713
CID 2225174
CID 2225174
CID 16289378
CID 16289378
CID 4410795
CID 4410795
CID 24979569
CID 24979569
CID 4847338
CID 4847338
CID 16300004
CID 16300004
CID 9369420
CID 9369420
CID 16364386
CID 16364386
CID 24479673
CID 24479673
CID 26648870
CID 26648870
CID 26785201
CID 26785201

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone (CID 24687442) is 1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of 1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is KXTPWZDEWFGCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2O3S2/c17-12-3-4-14(18)15(10-12)25(22,23)20-7-5-19(6-8-20)16(21)11-13-2-1-9-24-13/h1-4,9-10H,5-8,11H2.
What are the key properties of 1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone?
1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 419.36 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 24687442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).