acetonitrile;[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone

C22H27BrN6O3S — CID 18698049

IUPACacetonitrile;[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone
SMILESCC#N.O=C(C1CCN(c2ccncn2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H24BrN5O3S.C2H3N/c21-17-1-3-18(4-2-17)30(28,29)26-13-11-25(12-14-26)20(27)16-6-9-24(10-7-16)19-5-8-22-15-23-19;1-2-3/h1-5,8,15-16H,6-7,9-14H2;1H3
InChIKeyKAJHNGZYUKADJS-UHFFFAOYSA-N
MW535.47 g/mol
LogP2.52
Rot. Bonds4

About acetonitrile;[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone

acetonitrile;[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone (PubChem CID 18698049) has the molecular formula C22H27BrN6O3S and a molecular weight of 535.47 g/mol. Its IUPAC name is acetonitrile;[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone.

Molecular Properties

Compound Nameacetonitrile;[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone
PubChem CID18698049
Molecular FormulaC22H27BrN6O3S
Molecular Weight535.47 g/mol
Exact Mass534.10
IUPAC Nameacetonitrile;[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone
SMILESCC#N.O=C(C1CCN(c2ccncn2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H24BrN5O3S.C2H3N/c21-17-1-3-18(4-2-17)30(28,29)26-13-11-25(12-14-26)20(27)16-6-9-24(10-7-16)19-5-8-22-15-23-19;1-2-3/h1-5,8,15-16H,6-7,9-14H2;1H3
InChIKeyKAJHNGZYUKADJS-UHFFFAOYSA-N
XLogP2.52
TPSA110.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.47
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone
CID 11799370
1-(4-bromophenyl)sulfonylpiperidine-4-carboxylic acid
CID 737843
cyclopentyl-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]methanone
CID 36727474
cyclopropyl-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110817571
2-[4-[1-(4-acetylphenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55456553
[4-(benzenesulfonyl)piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 26020158
6-[4-(1-methylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 110645072
ethyl 4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate
CID 42022539
[4-[2-(4-bromophenyl)ethenylsulfonyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone
CID 54251653
2-[4-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55455840
[4-(benzenesulfonyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 55712585
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 1327862

Frequently Asked Questions

What is the IUPAC name of acetonitrile;[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone?
The IUPAC name of acetonitrile;[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone (CID 18698049) is acetonitrile;[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone.
What is the SMILES notation for acetonitrile;[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone?
The canonical SMILES for acetonitrile;[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone is CC#N.O=C(C1CCN(c2ccncn2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of acetonitrile;[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone?
The InChIKey is KAJHNGZYUKADJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5O3S.C2H3N/c21-17-1-3-18(4-2-17)30(28,29)26-13-11-25(12-14-26)20(27)16-6-9-24(10-7-16)19-5-8-22-15-23-19;1-2-3/h1-5,8,15-16H,6-7,9-14H2;1H3.
What are the key properties of acetonitrile;[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone?
acetonitrile;[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone has a molecular weight of 535.47 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone is sourced from PubChem (CID 18698049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).