1-[4-(4-bromophenyl)phenyl]sulfonyl-4-octyl-5-oxopiperazine-2-carboxylic acid

C25H31BrN2O5S — CID 10280850

IUPAC1-[4-(4-bromophenyl)phenyl]sulfonyl-4-octyl-5-oxopiperazine-2-carboxylic acid
SMILESCCCCCCCCN1CC(C(=O)O)N(S(=O)(=O)c2ccc(-c3ccc(Br)cc3)cc2)CC1=O
InChIInChI=1S/C25H31BrN2O5S/c1-2-3-4-5-6-7-16-27-17-23(25(30)31)28(18-24(27)29)34(32,33)22-14-10-20(11-15-22)19-8-12-21(26)13-9-19/h8-15,23H,2-7,16-18H2,1H3,(H,30,31)
InChIKeyYQMHSNSNSWGDGL-UHFFFAOYSA-N
MW551.50 g/mol
LogP4.76
Rot. Bonds11

About 1-[4-(4-bromophenyl)phenyl]sulfonyl-4-octyl-5-oxopiperazine-2-carboxylic acid

1-[4-(4-bromophenyl)phenyl]sulfonyl-4-octyl-5-oxopiperazine-2-carboxylic acid (PubChem CID 10280850) has the molecular formula C25H31BrN2O5S and a molecular weight of 551.50 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)phenyl]sulfonyl-4-octyl-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)phenyl]sulfonyl-4-octyl-5-oxopiperazine-2-carboxylic acid
PubChem CID10280850
Molecular FormulaC25H31BrN2O5S
Molecular Weight551.50 g/mol
Exact Mass550.11
IUPAC Name1-[4-(4-bromophenyl)phenyl]sulfonyl-4-octyl-5-oxopiperazine-2-carboxylic acid
SMILESCCCCCCCCN1CC(C(=O)O)N(S(=O)(=O)c2ccc(-c3ccc(Br)cc3)cc2)CC1=O
InChIInChI=1S/C25H31BrN2O5S/c1-2-3-4-5-6-7-16-27-17-23(25(30)31)28(18-24(27)29)34(32,33)22-14-10-20(11-15-22)19-8-12-21(26)13-9-19/h8-15,23H,2-7,16-18H2,1H3,(H,30,31)
InChIKeyYQMHSNSNSWGDGL-UHFFFAOYSA-N
XLogP4.76
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.50
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-(4-bromophenyl)phenyl]sulfonyl-4-octyl-5-oxopiperazine-2-carboxylic acid 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 1-[4-(4-bromophenyl)phenyl]sulfonyl-4-octyl-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-[4-(4-bromophenyl)phenyl]sulfonyl-4-octyl-5-oxopiperazine-2-carboxylic acid (CID 10280850) is 1-[4-(4-bromophenyl)phenyl]sulfonyl-4-octyl-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[4-(4-bromophenyl)phenyl]sulfonyl-4-octyl-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-[4-(4-bromophenyl)phenyl]sulfonyl-4-octyl-5-oxopiperazine-2-carboxylic acid is CCCCCCCCN1CC(C(=O)O)N(S(=O)(=O)c2ccc(-c3ccc(Br)cc3)cc2)CC1=O.
What is the InChIKey of 1-[4-(4-bromophenyl)phenyl]sulfonyl-4-octyl-5-oxopiperazine-2-carboxylic acid?
The InChIKey is YQMHSNSNSWGDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN2O5S/c1-2-3-4-5-6-7-16-27-17-23(25(30)31)28(18-24(27)29)34(32,33)22-14-10-20(11-15-22)19-8-12-21(26)13-9-19/h8-15,23H,2-7,16-18H2,1H3,(H,30,31).
What are the key properties of 1-[4-(4-bromophenyl)phenyl]sulfonyl-4-octyl-5-oxopiperazine-2-carboxylic acid?
1-[4-(4-bromophenyl)phenyl]sulfonyl-4-octyl-5-oxopiperazine-2-carboxylic acid has a molecular weight of 551.50 g/mol, XLogP of 4.76, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)phenyl]sulfonyl-4-octyl-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 10280850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).