(5-chloro-2-methylsulfonylpyrimidin-4-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone

C16H16Cl2N4O3S — CID 2989841

IUPAC(5-chloro-2-methylsulfonylpyrimidin-4-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ncc(Cl)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C16H16Cl2N4O3S/c1-26(24,25)16-19-10-13(18)14(20-16)15(23)22-7-5-21(6-8-22)12-4-2-3-11(17)9-12/h2-4,9-10H,5-8H2,1H3
InChIKeyZMIJRDRLJCMQAQ-UHFFFAOYSA-N
MW415.30 g/mol
LogP2.15
Rot. Bonds3

About (5-chloro-2-methylsulfonylpyrimidin-4-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone

(5-chloro-2-methylsulfonylpyrimidin-4-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 2989841) has the molecular formula C16H16Cl2N4O3S and a molecular weight of 415.30 g/mol. Its IUPAC name is (5-chloro-2-methylsulfonylpyrimidin-4-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-methylsulfonylpyrimidin-4-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
PubChem CID2989841
Molecular FormulaC16H16Cl2N4O3S
Molecular Weight415.30 g/mol
Exact Mass414.03
IUPAC Name(5-chloro-2-methylsulfonylpyrimidin-4-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ncc(Cl)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C16H16Cl2N4O3S/c1-26(24,25)16-19-10-13(18)14(20-16)15(23)22-7-5-21(6-8-22)12-4-2-3-11(17)9-12/h2-4,9-10H,5-8H2,1H3
InChIKeyZMIJRDRLJCMQAQ-UHFFFAOYSA-N
XLogP2.15
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methylsulfonylpyrimidin-4-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The IUPAC name of (5-chloro-2-methylsulfonylpyrimidin-4-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone (CID 2989841) is (5-chloro-2-methylsulfonylpyrimidin-4-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-methylsulfonylpyrimidin-4-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-methylsulfonylpyrimidin-4-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone is CS(=O)(=O)c1ncc(Cl)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)n1.
What is the InChIKey of (5-chloro-2-methylsulfonylpyrimidin-4-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The InChIKey is ZMIJRDRLJCMQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N4O3S/c1-26(24,25)16-19-10-13(18)14(20-16)15(23)22-7-5-21(6-8-22)12-4-2-3-11(17)9-12/h2-4,9-10H,5-8H2,1H3.
What are the key properties of (5-chloro-2-methylsulfonylpyrimidin-4-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
(5-chloro-2-methylsulfonylpyrimidin-4-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 415.30 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methylsulfonylpyrimidin-4-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2989841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).