(3-bromophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate

C18H19BrN2O4S — CID 24982958

IUPAC(3-bromophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)Oc3cccc(Br)c3)c2)CC1
InChIInChI=1S/C18H19BrN2O4S/c1-20-8-10-21(11-9-20)26(23,24)17-7-2-4-14(12-17)18(22)25-16-6-3-5-15(19)13-16/h2-7,12-13H,8-11H2,1H3
InChIKeyUPGOVSLZHJCPGP-UHFFFAOYSA-N
MW439.33 g/mol
LogP2.60
Rot. Bonds4

About (3-bromophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate

(3-bromophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 24982958) has the molecular formula C18H19BrN2O4S and a molecular weight of 439.33 g/mol. Its IUPAC name is (3-bromophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(3-bromophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
PubChem CID24982958
Molecular FormulaC18H19BrN2O4S
Molecular Weight439.33 g/mol
Exact Mass438.02
IUPAC Name(3-bromophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)Oc3cccc(Br)c3)c2)CC1
InChIInChI=1S/C18H19BrN2O4S/c1-20-8-10-21(11-9-20)26(23,24)17-7-2-4-14(12-17)18(22)25-16-6-3-5-15(19)13-16/h2-7,12-13H,8-11H2,1H3
InChIKeyUPGOVSLZHJCPGP-UHFFFAOYSA-N
XLogP2.60
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.33
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of (3-bromophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate (CID 24982958) is (3-bromophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (3-bromophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for (3-bromophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate is CN1CCN(S(=O)(=O)c2cccc(C(=O)Oc3cccc(Br)c3)c2)CC1.
What is the InChIKey of (3-bromophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is UPGOVSLZHJCPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O4S/c1-20-8-10-21(11-9-20)26(23,24)17-7-2-4-14(12-17)18(22)25-16-6-3-5-15(19)13-16/h2-7,12-13H,8-11H2,1H3.
What are the key properties of (3-bromophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
(3-bromophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 439.33 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 24982958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).