2-[4-[2-(2,5-dichlorophenyl)sulfonylethyl]piperazin-1-yl]pyrimidine

C16H18Cl2N4O2S — CID 8542367

IUPAC2-[4-[2-(2,5-dichlorophenyl)sulfonylethyl]piperazin-1-yl]pyrimidine
SMILESO=S(=O)(CCN1CCN(c2ncccn2)CC1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H18Cl2N4O2S/c17-13-2-3-14(18)15(12-13)25(23,24)11-10-21-6-8-22(9-7-21)16-19-4-1-5-20-16/h1-5,12H,6-11H2
InChIKeyNGCGBAITHSWVIO-UHFFFAOYSA-N
MW401.32 g/mol
LogP2.38
Rot. Bonds5

About 2-[4-[2-(2,5-dichlorophenyl)sulfonylethyl]piperazin-1-yl]pyrimidine

2-[4-[2-(2,5-dichlorophenyl)sulfonylethyl]piperazin-1-yl]pyrimidine (PubChem CID 8542367) has the molecular formula C16H18Cl2N4O2S and a molecular weight of 401.32 g/mol. Its IUPAC name is 2-[4-[2-(2,5-dichlorophenyl)sulfonylethyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[2-(2,5-dichlorophenyl)sulfonylethyl]piperazin-1-yl]pyrimidine
PubChem CID8542367
Molecular FormulaC16H18Cl2N4O2S
Molecular Weight401.32 g/mol
Exact Mass400.05
IUPAC Name2-[4-[2-(2,5-dichlorophenyl)sulfonylethyl]piperazin-1-yl]pyrimidine
SMILESO=S(=O)(CCN1CCN(c2ncccn2)CC1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H18Cl2N4O2S/c17-13-2-3-14(18)15(12-13)25(23,24)11-10-21-6-8-22(9-7-21)16-19-4-1-5-20-16/h1-5,12H,6-11H2
InChIKeyNGCGBAITHSWVIO-UHFFFAOYSA-N
XLogP2.38
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,5-dichlorophenyl)sulfonylethyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[2-(2,5-dichlorophenyl)sulfonylethyl]piperazin-1-yl]pyrimidine (CID 8542367) is 2-[4-[2-(2,5-dichlorophenyl)sulfonylethyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[2-(2,5-dichlorophenyl)sulfonylethyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[2-(2,5-dichlorophenyl)sulfonylethyl]piperazin-1-yl]pyrimidine is O=S(=O)(CCN1CCN(c2ncccn2)CC1)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[4-[2-(2,5-dichlorophenyl)sulfonylethyl]piperazin-1-yl]pyrimidine?
The InChIKey is NGCGBAITHSWVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N4O2S/c17-13-2-3-14(18)15(12-13)25(23,24)11-10-21-6-8-22(9-7-21)16-19-4-1-5-20-16/h1-5,12H,6-11H2.
What are the key properties of 2-[4-[2-(2,5-dichlorophenyl)sulfonylethyl]piperazin-1-yl]pyrimidine?
2-[4-[2-(2,5-dichlorophenyl)sulfonylethyl]piperazin-1-yl]pyrimidine has a molecular weight of 401.32 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,5-dichlorophenyl)sulfonylethyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 8542367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).