methyl 4-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzoate

C20H22BrN3O5S — CID 3567087

IUPACmethyl 4-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C20H22BrN3O5S/c1-29-20(26)15-2-6-17(7-3-15)22-19(25)14-23-10-12-24(13-11-23)30(27,28)18-8-4-16(21)5-9-18/h2-9H,10-14H2,1H3,(H,22,25)
InChIKeyNIBUWNQPCXXYJE-UHFFFAOYSA-N
MW496.38 g/mol
LogP2.18
Rot. Bonds6

About methyl 4-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzoate

methyl 4-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzoate (PubChem CID 3567087) has the molecular formula C20H22BrN3O5S and a molecular weight of 496.38 g/mol. Its IUPAC name is methyl 4-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzoate
PubChem CID3567087
Molecular FormulaC20H22BrN3O5S
Molecular Weight496.38 g/mol
Exact Mass495.05
IUPAC Namemethyl 4-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C20H22BrN3O5S/c1-29-20(26)15-2-6-17(7-3-15)22-19(25)14-23-10-12-24(13-11-23)30(27,28)18-8-4-16(21)5-9-18/h2-9H,10-14H2,1H3,(H,22,25)
InChIKeyNIBUWNQPCXXYJE-UHFFFAOYSA-N
XLogP2.18
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzoate (CID 3567087) is methyl 4-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of methyl 4-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzoate?
The InChIKey is NIBUWNQPCXXYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O5S/c1-29-20(26)15-2-6-17(7-3-15)22-19(25)14-23-10-12-24(13-11-23)30(27,28)18-8-4-16(21)5-9-18/h2-9H,10-14H2,1H3,(H,22,25).
What are the key properties of methyl 4-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzoate?
methyl 4-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzoate has a molecular weight of 496.38 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 3567087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).