1-[[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine

C20H26ClN5O2S — CID 1214519

IUPAC1-[[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2cnccc2N2CCN(c3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C20H26ClN5O2S/c1-23-7-13-26(14-8-23)29(27,28)20-16-22-6-5-19(20)25-11-9-24(10-12-25)18-4-2-3-17(21)15-18/h2-6,15-16H,7-14H2,1H3
InChIKeyNMVGCIQDPVXBLI-UHFFFAOYSA-N
MW435.98 g/mol
LogP2.00
Rot. Bonds4

About 1-[[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine

1-[[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine (PubChem CID 1214519) has the molecular formula C20H26ClN5O2S and a molecular weight of 435.98 g/mol. Its IUPAC name is 1-[[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine
PubChem CID1214519
Molecular FormulaC20H26ClN5O2S
Molecular Weight435.98 g/mol
Exact Mass435.15
IUPAC Name1-[[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2cnccc2N2CCN(c3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C20H26ClN5O2S/c1-23-7-13-26(14-8-23)29(27,28)20-16-22-6-5-19(20)25-11-9-24(10-12-25)18-4-2-3-17(21)15-18/h2-6,15-16H,7-14H2,1H3
InChIKeyNMVGCIQDPVXBLI-UHFFFAOYSA-N
XLogP2.00
TPSA59.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine?
The IUPAC name of 1-[[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine (CID 1214519) is 1-[[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine.
What is the SMILES notation for 1-[[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine?
The canonical SMILES for 1-[[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine is CN1CCN(S(=O)(=O)c2cnccc2N2CCN(c3cccc(Cl)c3)CC2)CC1.
What is the InChIKey of 1-[[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine?
The InChIKey is NMVGCIQDPVXBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O2S/c1-23-7-13-26(14-8-23)29(27,28)20-16-22-6-5-19(20)25-11-9-24(10-12-25)18-4-2-3-17(21)15-18/h2-6,15-16H,7-14H2,1H3.
What are the key properties of 1-[[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine?
1-[[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine has a molecular weight of 435.98 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine is sourced from PubChem (CID 1214519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).