2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]piperazin-1-yl]pyrimidine

C13H13Cl2N5O2S — CID 1034297

IUPAC2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]piperazin-1-yl]pyrimidine
SMILESO=S(=O)(c1cnc(Cl)c(Cl)c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C13H13Cl2N5O2S/c14-11-8-10(9-18-12(11)15)23(21,22)20-6-4-19(5-7-20)13-16-2-1-3-17-13/h1-3,8-9H,4-7H2
InChIKeyCLUXVPZZJANZRE-UHFFFAOYSA-N
MW374.25 g/mol
LogP1.69
Rot. Bonds3

About 2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]piperazin-1-yl]pyrimidine

2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]piperazin-1-yl]pyrimidine (PubChem CID 1034297) has the molecular formula C13H13Cl2N5O2S and a molecular weight of 374.25 g/mol. Its IUPAC name is 2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]piperazin-1-yl]pyrimidine
PubChem CID1034297
Molecular FormulaC13H13Cl2N5O2S
Molecular Weight374.25 g/mol
Exact Mass373.02
IUPAC Name2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]piperazin-1-yl]pyrimidine
SMILESO=S(=O)(c1cnc(Cl)c(Cl)c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C13H13Cl2N5O2S/c14-11-8-10(9-18-12(11)15)23(21,22)20-6-4-19(5-7-20)13-16-2-1-3-17-13/h1-3,8-9H,4-7H2
InChIKeyCLUXVPZZJANZRE-UHFFFAOYSA-N
XLogP1.69
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]piperazin-1-yl]pyrimidine (CID 1034297) is 2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]piperazin-1-yl]pyrimidine is O=S(=O)(c1cnc(Cl)c(Cl)c1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]piperazin-1-yl]pyrimidine?
The InChIKey is CLUXVPZZJANZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N5O2S/c14-11-8-10(9-18-12(11)15)23(21,22)20-6-4-19(5-7-20)13-16-2-1-3-17-13/h1-3,8-9H,4-7H2.
What are the key properties of 2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]piperazin-1-yl]pyrimidine?
2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]piperazin-1-yl]pyrimidine has a molecular weight of 374.25 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 1034297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).