3-(2-bromophenyl)sulfanyl-1-[4-(3-chlorobenzoyl)piperazin-1-yl]propan-1-one

C20H20BrClN2O2S — CID 55706738

IUPAC3-(2-bromophenyl)sulfanyl-1-[4-(3-chlorobenzoyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCSc1ccccc1Br)N1CCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H20BrClN2O2S/c21-17-6-1-2-7-18(17)27-13-8-19(25)23-9-11-24(12-10-23)20(26)15-4-3-5-16(22)14-15/h1-7,14H,8-13H2
InChIKeyAVWBJTSYQIXVPB-UHFFFAOYSA-N
MW467.82 g/mol
LogP4.57
Rot. Bonds5

About 3-(2-bromophenyl)sulfanyl-1-[4-(3-chlorobenzoyl)piperazin-1-yl]propan-1-one

3-(2-bromophenyl)sulfanyl-1-[4-(3-chlorobenzoyl)piperazin-1-yl]propan-1-one (PubChem CID 55706738) has the molecular formula C20H20BrClN2O2S and a molecular weight of 467.82 g/mol. Its IUPAC name is 3-(2-bromophenyl)sulfanyl-1-[4-(3-chlorobenzoyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-bromophenyl)sulfanyl-1-[4-(3-chlorobenzoyl)piperazin-1-yl]propan-1-one
PubChem CID55706738
Molecular FormulaC20H20BrClN2O2S
Molecular Weight467.82 g/mol
Exact Mass466.01
IUPAC Name3-(2-bromophenyl)sulfanyl-1-[4-(3-chlorobenzoyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCSc1ccccc1Br)N1CCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H20BrClN2O2S/c21-17-6-1-2-7-18(17)27-13-8-19(25)23-9-11-24(12-10-23)20(26)15-4-3-5-16(22)14-15/h1-7,14H,8-13H2
InChIKeyAVWBJTSYQIXVPB-UHFFFAOYSA-N
XLogP4.57
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.82
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)sulfanyl-1-[4-(3-chlorobenzoyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2-bromophenyl)sulfanyl-1-[4-(3-chlorobenzoyl)piperazin-1-yl]propan-1-one (CID 55706738) is 3-(2-bromophenyl)sulfanyl-1-[4-(3-chlorobenzoyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-bromophenyl)sulfanyl-1-[4-(3-chlorobenzoyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-bromophenyl)sulfanyl-1-[4-(3-chlorobenzoyl)piperazin-1-yl]propan-1-one is O=C(CCSc1ccccc1Br)N1CCN(C(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-(2-bromophenyl)sulfanyl-1-[4-(3-chlorobenzoyl)piperazin-1-yl]propan-1-one?
The InChIKey is AVWBJTSYQIXVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrClN2O2S/c21-17-6-1-2-7-18(17)27-13-8-19(25)23-9-11-24(12-10-23)20(26)15-4-3-5-16(22)14-15/h1-7,14H,8-13H2.
What are the key properties of 3-(2-bromophenyl)sulfanyl-1-[4-(3-chlorobenzoyl)piperazin-1-yl]propan-1-one?
3-(2-bromophenyl)sulfanyl-1-[4-(3-chlorobenzoyl)piperazin-1-yl]propan-1-one has a molecular weight of 467.82 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)sulfanyl-1-[4-(3-chlorobenzoyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 55706738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).