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

C20H24BrN5O3S — CID 10577130

IUPAC[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone
SMILESO=C(C1CCN(c2ccncn2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H24BrN5O3S/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/h1-5,8,15-16H,6-7,9-14H2
InChIKeyVSGXABIFGUPLNN-UHFFFAOYSA-N
MW494.42 g/mol
LogP1.99
Rot. Bonds4

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

[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone (PubChem CID 10577130) has the molecular formula C20H24BrN5O3S and a molecular weight of 494.42 g/mol. Its IUPAC name is [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone
PubChem CID10577130
Molecular FormulaC20H24BrN5O3S
Molecular Weight494.42 g/mol
Exact Mass493.08
IUPAC Name[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone
SMILESO=C(C1CCN(c2ccncn2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H24BrN5O3S/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/h1-5,8,15-16H,6-7,9-14H2
InChIKeyVSGXABIFGUPLNN-UHFFFAOYSA-N
XLogP1.99
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone?
The IUPAC name of [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone (CID 10577130) is [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone.
What is the SMILES notation for [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone?
The canonical SMILES for [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone is O=C(C1CCN(c2ccncn2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone?
The InChIKey is VSGXABIFGUPLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5O3S/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/h1-5,8,15-16H,6-7,9-14H2.
What are the key properties of [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone?
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone has a molecular weight of 494.42 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone is sourced from PubChem (CID 10577130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).