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

C21H25BrN4O3S — CID 10743771

IUPAC[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone
SMILESO=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C21H25BrN4O3S/c22-18-1-3-20(4-2-18)30(28,29)26-15-13-25(14-16-26)21(27)17-7-11-24(12-8-17)19-5-9-23-10-6-19/h1-6,9-10,17H,7-8,11-16H2
InChIKeyNTEVEFOEWIWAOV-UHFFFAOYSA-N
MW493.43 g/mol
LogP2.59
Rot. Bonds4

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

[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone (PubChem CID 10743771) has the molecular formula C21H25BrN4O3S and a molecular weight of 493.43 g/mol. Its IUPAC name is [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone
PubChem CID10743771
Molecular FormulaC21H25BrN4O3S
Molecular Weight493.43 g/mol
Exact Mass492.08
IUPAC Name[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone
SMILESO=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C21H25BrN4O3S/c22-18-1-3-20(4-2-18)30(28,29)26-15-13-25(14-16-26)21(27)17-7-11-24(12-8-17)19-5-9-23-10-6-19/h1-6,9-10,17H,7-8,11-16H2
InChIKeyNTEVEFOEWIWAOV-UHFFFAOYSA-N
XLogP2.59
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.43
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone?
The IUPAC name of [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone (CID 10743771) is [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone.
What is the SMILES notation for [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone?
The canonical SMILES for [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone is O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone?
The InChIKey is NTEVEFOEWIWAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O3S/c22-18-1-3-20(4-2-18)30(28,29)26-15-13-25(14-16-26)21(27)17-7-11-24(12-8-17)19-5-9-23-10-6-19/h1-6,9-10,17H,7-8,11-16H2.
What are the key properties of [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone?
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone has a molecular weight of 493.43 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone is sourced from PubChem (CID 10743771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).