1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone

C18H19BrN2O3S — CID 6624545

IUPAC1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C18H19BrN2O3S/c19-16-6-8-17(9-7-16)25(23,24)21-12-10-20(11-13-21)18(22)14-15-4-2-1-3-5-15/h1-9H,10-14H2
InChIKeyMUYXTCBEYQFWNZ-UHFFFAOYSA-N
MW423.33 g/mol
LogP2.52
Rot. Bonds4

About 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone

1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone (PubChem CID 6624545) has the molecular formula C18H19BrN2O3S and a molecular weight of 423.33 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
PubChem CID6624545
Molecular FormulaC18H19BrN2O3S
Molecular Weight423.33 g/mol
Exact Mass422.03
IUPAC Name1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C18H19BrN2O3S/c19-16-6-8-17(9-7-16)25(23,24)21-12-10-20(11-13-21)18(22)14-15-4-2-1-3-5-15/h1-9H,10-14H2
InChIKeyMUYXTCBEYQFWNZ-UHFFFAOYSA-N
XLogP2.52
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone (CID 6624545) is 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone?
The InChIKey is MUYXTCBEYQFWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3S/c19-16-6-8-17(9-7-16)25(23,24)21-12-10-20(11-13-21)18(22)14-15-4-2-1-3-5-15/h1-9H,10-14H2.
What are the key properties of 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone?
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone has a molecular weight of 423.33 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 6624545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).