1-methyl-4-[[6-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]piperazine

C22H29N5O4S2 — CID 2997914

IUPAC1-methyl-4-[[6-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]piperazine
SMILESCN1CCN(S(=O)(=O)c2ccc(N3CCN(S(=O)(=O)C=Cc4ccccc4)CC3)nc2)CC1
InChIInChI=1S/C22H29N5O4S2/c1-24-10-14-27(15-11-24)33(30,31)21-7-8-22(23-19-21)25-12-16-26(17-13-25)32(28,29)18-9-20-5-3-2-4-6-20/h2-9,18-19H,10-17H2,1H3
InChIKeyMXDJRZPORLMTEV-UHFFFAOYSA-N
MW491.64 g/mol
LogP1.14
Rot. Bonds6

About 1-methyl-4-[[6-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]piperazine

1-methyl-4-[[6-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]piperazine (PubChem CID 2997914) has the molecular formula C22H29N5O4S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 1-methyl-4-[[6-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[[6-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]piperazine
PubChem CID2997914
Molecular FormulaC22H29N5O4S2
Molecular Weight491.64 g/mol
Exact Mass491.17
IUPAC Name1-methyl-4-[[6-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]piperazine
SMILESCN1CCN(S(=O)(=O)c2ccc(N3CCN(S(=O)(=O)C=Cc4ccccc4)CC3)nc2)CC1
InChIInChI=1S/C22H29N5O4S2/c1-24-10-14-27(15-11-24)33(30,31)21-7-8-22(23-19-21)25-12-16-26(17-13-25)32(28,29)18-9-20-5-3-2-4-6-20/h2-9,18-19H,10-17H2,1H3
InChIKeyMXDJRZPORLMTEV-UHFFFAOYSA-N
XLogP1.14
TPSA94.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[6-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]piperazine?
The IUPAC name of 1-methyl-4-[[6-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]piperazine (CID 2997914) is 1-methyl-4-[[6-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]piperazine.
What is the SMILES notation for 1-methyl-4-[[6-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]piperazine?
The canonical SMILES for 1-methyl-4-[[6-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]piperazine is CN1CCN(S(=O)(=O)c2ccc(N3CCN(S(=O)(=O)C=Cc4ccccc4)CC3)nc2)CC1.
What is the InChIKey of 1-methyl-4-[[6-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]piperazine?
The InChIKey is MXDJRZPORLMTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4S2/c1-24-10-14-27(15-11-24)33(30,31)21-7-8-22(23-19-21)25-12-16-26(17-13-25)32(28,29)18-9-20-5-3-2-4-6-20/h2-9,18-19H,10-17H2,1H3.
What are the key properties of 1-methyl-4-[[6-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]piperazine?
1-methyl-4-[[6-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]piperazine has a molecular weight of 491.64 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[6-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]piperazine is sourced from PubChem (CID 2997914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).