ethyl 4-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]piperazine-1-carboxylate

C22H26BrN3O5S — CID 51344103

IUPACethyl 4-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C22H26BrN3O5S/c1-3-31-22(28)25-13-11-24(12-14-25)21(27)16-26(19-6-4-5-18(23)15-19)32(29,30)20-9-7-17(2)8-10-20/h4-10,15H,3,11-14,16H2,1-2H3
InChIKeyIYIRNDTXNNAVKN-UHFFFAOYSA-N
MW524.44 g/mol
LogP3.25
Rot. Bonds6

About ethyl 4-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]piperazine-1-carboxylate (PubChem CID 51344103) has the molecular formula C22H26BrN3O5S and a molecular weight of 524.44 g/mol. Its IUPAC name is ethyl 4-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]piperazine-1-carboxylate
PubChem CID51344103
Molecular FormulaC22H26BrN3O5S
Molecular Weight524.44 g/mol
Exact Mass523.08
IUPAC Nameethyl 4-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C22H26BrN3O5S/c1-3-31-22(28)25-13-11-24(12-14-25)21(27)16-26(19-6-4-5-18(23)15-19)32(29,30)20-9-7-17(2)8-10-20/h4-10,15H,3,11-14,16H2,1-2H3
InChIKeyIYIRNDTXNNAVKN-UHFFFAOYSA-N
XLogP3.25
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.44
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]piperazine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 4-[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]piperazine-1-carboxylate
CID 2899671
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-bromophenyl)-4-methylbenzenesulfonamide
CID 3710871
4-methyl-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide
CID 2279635
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-butylacetamide
CID 126116858
ethyl 4-[2-(3-chloro-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
CID 1143028
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(4-bromophenyl)acetamide
CID 43891649
N-(3-methoxyphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 28589854
4-ethoxy-N-(4-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1137873
4-methyl-N-(2-morpholin-4-yl-2-oxoethyl)-N-phenylbenzenesulfonamide
CID 4525809
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(3,4-dimethylphenyl)acetamide
CID 30171324
4-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-N-phenylbenzenesulfonamide
CID 1142876
ethyl 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50890829

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]piperazine-1-carboxylate (CID 51344103) is ethyl 4-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 4-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]piperazine-1-carboxylate?
The InChIKey is IYIRNDTXNNAVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O5S/c1-3-31-22(28)25-13-11-24(12-14-25)21(27)16-26(19-6-4-5-18(23)15-19)32(29,30)20-9-7-17(2)8-10-20/h4-10,15H,3,11-14,16H2,1-2H3.
What are the key properties of ethyl 4-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]piperazine-1-carboxylate has a molecular weight of 524.44 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 51344103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).