(4-bromophenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone

C18H19BrN2O3S — CID 1260309

IUPAC(4-bromophenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C18H19BrN2O3S/c1-14-2-8-17(9-3-14)25(23,24)21-12-10-20(11-13-21)18(22)15-4-6-16(19)7-5-15/h2-9H,10-13H2,1H3
InChIKeyVFPVRNMPJGKRGV-UHFFFAOYSA-N
MW423.33 g/mol
LogP2.90
Rot. Bonds3

About (4-bromophenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone

(4-bromophenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 1260309) has the molecular formula C18H19BrN2O3S and a molecular weight of 423.33 g/mol. Its IUPAC name is (4-bromophenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID1260309
Molecular FormulaC18H19BrN2O3S
Molecular Weight423.33 g/mol
Exact Mass422.03
IUPAC Name(4-bromophenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C18H19BrN2O3S/c1-14-2-8-17(9-3-14)25(23,24)21-12-10-20(11-13-21)18(22)15-4-6-16(19)7-5-15/h2-9H,10-13H2,1H3
InChIKeyVFPVRNMPJGKRGV-UHFFFAOYSA-N
XLogP2.90
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (4-bromophenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone (CID 1260309) is (4-bromophenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of (4-bromophenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is VFPVRNMPJGKRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3S/c1-14-2-8-17(9-3-14)25(23,24)21-12-10-20(11-13-21)18(22)15-4-6-16(19)7-5-15/h2-9H,10-13H2,1H3.
What are the key properties of (4-bromophenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
(4-bromophenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 423.33 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 1260309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).