3-(4-bromophenyl)sulfonyl-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one

C19H20BrClN2O3S — CID 3347771

IUPAC3-(4-bromophenyl)sulfonyl-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C19H20BrClN2O3S/c20-15-5-7-16(8-6-15)27(25,26)14-9-19(24)23-12-10-22(11-13-23)18-4-2-1-3-17(18)21/h1-8H,9-14H2
InChIKeyPFQLHSPJUGJLQH-UHFFFAOYSA-N
MW471.80 g/mol
LogP3.62
Rot. Bonds5

About 3-(4-bromophenyl)sulfonyl-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one

3-(4-bromophenyl)sulfonyl-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one (PubChem CID 3347771) has the molecular formula C19H20BrClN2O3S and a molecular weight of 471.80 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfonyl-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfonyl-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one
PubChem CID3347771
Molecular FormulaC19H20BrClN2O3S
Molecular Weight471.80 g/mol
Exact Mass470.01
IUPAC Name3-(4-bromophenyl)sulfonyl-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C19H20BrClN2O3S/c20-15-5-7-16(8-6-15)27(25,26)14-9-19(24)23-12-10-22(11-13-23)18-4-2-1-3-17(18)21/h1-8H,9-14H2
InChIKeyPFQLHSPJUGJLQH-UHFFFAOYSA-N
XLogP3.62
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.80
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfonyl-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-bromophenyl)sulfonyl-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one (CID 3347771) is 3-(4-bromophenyl)sulfonyl-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-bromophenyl)sulfonyl-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-bromophenyl)sulfonyl-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one is O=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 3-(4-bromophenyl)sulfonyl-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is PFQLHSPJUGJLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClN2O3S/c20-15-5-7-16(8-6-15)27(25,26)14-9-19(24)23-12-10-22(11-13-23)18-4-2-1-3-17(18)21/h1-8H,9-14H2.
What are the key properties of 3-(4-bromophenyl)sulfonyl-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one?
3-(4-bromophenyl)sulfonyl-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 471.80 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfonyl-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 3347771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).