1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane

C20H27N5O4S2 — CID 23605772

IUPAC1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
SMILESO=S(=O)(c1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1)N1CCCCCC1
InChIInChI=1S/C20H27N5O4S2/c26-30(27,24-12-3-1-2-4-13-24)18-6-8-19(9-7-18)31(28,29)25-16-14-23(15-17-25)20-21-10-5-11-22-20/h5-11H,1-4,12-17H2
InChIKeyYYEKQUFUXXCWLX-UHFFFAOYSA-N
MW465.60 g/mol
LogP1.55
Rot. Bonds5

About 1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane

1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane (PubChem CID 23605772) has the molecular formula C20H27N5O4S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane.

Molecular Properties

Compound Name1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
PubChem CID23605772
Molecular FormulaC20H27N5O4S2
Molecular Weight465.60 g/mol
Exact Mass465.15
IUPAC Name1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
SMILESO=S(=O)(c1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1)N1CCCCCC1
InChIInChI=1S/C20H27N5O4S2/c26-30(27,24-12-3-1-2-4-13-24)18-6-8-19(9-7-18)31(28,29)25-16-14-23(15-17-25)20-21-10-5-11-22-20/h5-11H,1-4,12-17H2
InChIKeyYYEKQUFUXXCWLX-UHFFFAOYSA-N
XLogP1.55
TPSA103.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenoxy]acetamide
CID 100814431
N'-methyl-4-pyrimidin-2-yl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperazine-1-carboximidamide
CID 111206894
N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 155169604
1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylazepane
CID 24606772
1-methylsulfonyl-4-pyrimidin-2-yl-1,4-diazepane
CID 30397162
4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-piperidin-1-ylpyrimidine
CID 122344045
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone
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4-pyrimidin-2-ylpiperazine-1-sulfonic acid
CID 142758234
2-[4-(benzenesulfonyl)piperazin-1-yl]-5-bromopyrimidine
CID 39660614
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 42912049

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane?
The IUPAC name of 1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane (CID 23605772) is 1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane.
What is the SMILES notation for 1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane?
The canonical SMILES for 1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane is O=S(=O)(c1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1)N1CCCCCC1.
What is the InChIKey of 1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane?
The InChIKey is YYEKQUFUXXCWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4S2/c26-30(27,24-12-3-1-2-4-13-24)18-6-8-19(9-7-18)31(28,29)25-16-14-23(15-17-25)20-21-10-5-11-22-20/h5-11H,1-4,12-17H2.
What are the key properties of 1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane?
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane has a molecular weight of 465.60 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane is sourced from PubChem (CID 23605772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).