(4-bromo-2-fluorophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate

C18H18BrFN2O4S — CID 24819894

IUPAC(4-bromo-2-fluorophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)Oc3ccc(Br)cc3F)c2)CC1
InChIInChI=1S/C18H18BrFN2O4S/c1-21-7-9-22(10-8-21)27(24,25)15-4-2-3-13(11-15)18(23)26-17-6-5-14(19)12-16(17)20/h2-6,11-12H,7-10H2,1H3
InChIKeyACQKXGNAJXOIRM-UHFFFAOYSA-N
MW457.32 g/mol
LogP2.74
Rot. Bonds4

About (4-bromo-2-fluorophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate

(4-bromo-2-fluorophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 24819894) has the molecular formula C18H18BrFN2O4S and a molecular weight of 457.32 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
PubChem CID24819894
Molecular FormulaC18H18BrFN2O4S
Molecular Weight457.32 g/mol
Exact Mass456.02
IUPAC Name(4-bromo-2-fluorophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)Oc3ccc(Br)cc3F)c2)CC1
InChIInChI=1S/C18H18BrFN2O4S/c1-21-7-9-22(10-8-21)27(24,25)15-4-2-3-13(11-15)18(23)26-17-6-5-14(19)12-16(17)20/h2-6,11-12H,7-10H2,1H3
InChIKeyACQKXGNAJXOIRM-UHFFFAOYSA-N
XLogP2.74
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Bromophenyl 4-methyl-3-(4-morpholinylsulfonyl)benzoate
CID 1124172
(3-Fluoro-4-methoxyphenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 2684559
2-(2-Fluorophenoxy)ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 3952581
1-[4-[4-[2-(4-Bromophenoxy)ethyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 16316867
(2,5-Dimethylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 24818025
(3-Bromophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 24982958
3-(4-Methylpiperazino)sulfonylbenzoic acid p-cumenyl ester
CID 24817938
3-(Morpholine-4-sulfonyl)-benzoic acid 4-bromo-phenyl ester
CID 1116102
(3-Cyanophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 24979671
[4-(2-Methoxy-2-oxoethyl)phenyl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 24980242
(3,5-Dimethoxyphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 24980723
(2-Bromo-4-methylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 24816772

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of (4-bromo-2-fluorophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate (CID 24819894) is (4-bromo-2-fluorophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (4-bromo-2-fluorophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for (4-bromo-2-fluorophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate is CN1CCN(S(=O)(=O)c2cccc(C(=O)Oc3ccc(Br)cc3F)c2)CC1.
What is the InChIKey of (4-bromo-2-fluorophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is ACQKXGNAJXOIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN2O4S/c1-21-7-9-22(10-8-21)27(24,25)15-4-2-3-13(11-15)18(23)26-17-6-5-14(19)12-16(17)20/h2-6,11-12H,7-10H2,1H3.
What are the key properties of (4-bromo-2-fluorophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
(4-bromo-2-fluorophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 457.32 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 24819894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).