[4-(benzenesulfonyl)piperazin-1-yl]-(4-bromophenyl)methanone

C17H17BrN2O3S — CID 1262191

IUPAC[4-(benzenesulfonyl)piperazin-1-yl]-(4-bromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H17BrN2O3S/c18-15-8-6-14(7-9-15)17(21)19-10-12-20(13-11-19)24(22,23)16-4-2-1-3-5-16/h1-9H,10-13H2
InChIKeyPKSAODJTRJMMEV-UHFFFAOYSA-N
MW409.31 g/mol
LogP2.60
Rot. Bonds3

About [4-(benzenesulfonyl)piperazin-1-yl]-(4-bromophenyl)methanone

[4-(benzenesulfonyl)piperazin-1-yl]-(4-bromophenyl)methanone (PubChem CID 1262191) has the molecular formula C17H17BrN2O3S and a molecular weight of 409.31 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperazin-1-yl]-(4-bromophenyl)methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)piperazin-1-yl]-(4-bromophenyl)methanone
PubChem CID1262191
Molecular FormulaC17H17BrN2O3S
Molecular Weight409.31 g/mol
Exact Mass408.01
IUPAC Name[4-(benzenesulfonyl)piperazin-1-yl]-(4-bromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H17BrN2O3S/c18-15-8-6-14(7-9-15)17(21)19-10-12-20(13-11-19)24(22,23)16-4-2-1-3-5-16/h1-9H,10-13H2
InChIKeyPKSAODJTRJMMEV-UHFFFAOYSA-N
XLogP2.60
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(4-bromophenyl)methanone?
The IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(4-bromophenyl)methanone (CID 1262191) is [4-(benzenesulfonyl)piperazin-1-yl]-(4-bromophenyl)methanone.
What is the SMILES notation for [4-(benzenesulfonyl)piperazin-1-yl]-(4-bromophenyl)methanone?
The canonical SMILES for [4-(benzenesulfonyl)piperazin-1-yl]-(4-bromophenyl)methanone is O=C(c1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [4-(benzenesulfonyl)piperazin-1-yl]-(4-bromophenyl)methanone?
The InChIKey is PKSAODJTRJMMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3S/c18-15-8-6-14(7-9-15)17(21)19-10-12-20(13-11-19)24(22,23)16-4-2-1-3-5-16/h1-9H,10-13H2.
What are the key properties of [4-(benzenesulfonyl)piperazin-1-yl]-(4-bromophenyl)methanone?
[4-(benzenesulfonyl)piperazin-1-yl]-(4-bromophenyl)methanone has a molecular weight of 409.31 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)piperazin-1-yl]-(4-bromophenyl)methanone is sourced from PubChem (CID 1262191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).