2-(benzenesulfonyl)-2-(4-bromopiperazin-1-yl)-1-phenylethanone

C18H19BrN2O3S — CID 171390762

IUPAC2-(benzenesulfonyl)-2-(4-bromopiperazin-1-yl)-1-phenylethanone
SMILESO=C(c1ccccc1)C(N1CCN(Br)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H19BrN2O3S/c19-21-13-11-20(12-14-21)18(17(22)15-7-3-1-4-8-15)25(23,24)16-9-5-2-6-10-16/h1-10,18H,11-14H2
InChIKeyKJVWWROGJUNYSD-UHFFFAOYSA-N
MW423.33 g/mol
LogP2.60
Rot. Bonds5

About 2-(benzenesulfonyl)-2-(4-bromopiperazin-1-yl)-1-phenylethanone

2-(benzenesulfonyl)-2-(4-bromopiperazin-1-yl)-1-phenylethanone (PubChem CID 171390762) has the molecular formula C18H19BrN2O3S and a molecular weight of 423.33 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-(4-bromopiperazin-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-(4-bromopiperazin-1-yl)-1-phenylethanone
PubChem CID171390762
Molecular FormulaC18H19BrN2O3S
Molecular Weight423.33 g/mol
Exact Mass422.03
IUPAC Name2-(benzenesulfonyl)-2-(4-bromopiperazin-1-yl)-1-phenylethanone
SMILESO=C(c1ccccc1)C(N1CCN(Br)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H19BrN2O3S/c19-21-13-11-20(12-14-21)18(17(22)15-7-3-1-4-8-15)25(23,24)16-9-5-2-6-10-16/h1-10,18H,11-14H2
InChIKeyKJVWWROGJUNYSD-UHFFFAOYSA-N
XLogP2.60
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-(4-bromopiperazin-1-yl)-1-phenylethanone?
The IUPAC name of 2-(benzenesulfonyl)-2-(4-bromopiperazin-1-yl)-1-phenylethanone (CID 171390762) is 2-(benzenesulfonyl)-2-(4-bromopiperazin-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(benzenesulfonyl)-2-(4-bromopiperazin-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(benzenesulfonyl)-2-(4-bromopiperazin-1-yl)-1-phenylethanone is O=C(c1ccccc1)C(N1CCN(Br)CC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-2-(4-bromopiperazin-1-yl)-1-phenylethanone?
The InChIKey is KJVWWROGJUNYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3S/c19-21-13-11-20(12-14-21)18(17(22)15-7-3-1-4-8-15)25(23,24)16-9-5-2-6-10-16/h1-10,18H,11-14H2.
What are the key properties of 2-(benzenesulfonyl)-2-(4-bromopiperazin-1-yl)-1-phenylethanone?
2-(benzenesulfonyl)-2-(4-bromopiperazin-1-yl)-1-phenylethanone has a molecular weight of 423.33 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-(4-bromopiperazin-1-yl)-1-phenylethanone is sourced from PubChem (CID 171390762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).