ethyl 4-[4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzoyl]piperazine-1-carboxylate

C22H29N5O5S2 — CID 46333344

IUPACethyl 4-[4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(N3CCNCC3)c(NS(=O)(=O)c3cccs3)c2)CC1
InChIInChI=1S/C22H29N5O5S2/c1-2-32-22(29)27-13-11-26(12-14-27)21(28)17-5-6-19(25-9-7-23-8-10-25)18(16-17)24-34(30,31)20-4-3-15-33-20/h3-6,15-16,23-24H,2,7-14H2,1H3
InChIKeyHLGSNDUBDVPXBF-UHFFFAOYSA-N
MW507.64 g/mol
LogP1.87
Rot. Bonds6

About ethyl 4-[4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzoyl]piperazine-1-carboxylate

ethyl 4-[4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzoyl]piperazine-1-carboxylate (PubChem CID 46333344) has the molecular formula C22H29N5O5S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is ethyl 4-[4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
PubChem CID46333344
Molecular FormulaC22H29N5O5S2
Molecular Weight507.64 g/mol
Exact Mass507.16
IUPAC Nameethyl 4-[4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(N3CCNCC3)c(NS(=O)(=O)c3cccs3)c2)CC1
InChIInChI=1S/C22H29N5O5S2/c1-2-32-22(29)27-13-11-26(12-14-27)21(28)17-5-6-19(25-9-7-23-8-10-25)18(16-17)24-34(30,31)20-4-3-15-33-20/h3-6,15-16,23-24H,2,7-14H2,1H3
InChIKeyHLGSNDUBDVPXBF-UHFFFAOYSA-N
XLogP1.87
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzoyl]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

N-ethyl-4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzamide
CID 46333696
N-[(2-chlorophenyl)methyl]-4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzamide
CID 46333657
N-[5-(4-ethylpiperazine-1-carbonyl)-2-piperazin-1-ylphenyl]-2,4,5-trimethylbenzenesulfonamide
CID 46333482
N-[2-(dimethylamino)ethyl]-N-ethyl-4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid
CID 146059051
2,4-dimethyl-N-[2-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 46333360
ethyl 4-[2-(thiophen-2-ylsulfonylamino)-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 25405160
N-[(2-fluorophenyl)methyl]-4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid
CID 146059504
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid
CID 46291877
2-[4-[3-(methanesulfonamido)-4-piperazin-1-ylbenzoyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 50788396
2,2,2-trifluoroacetic acid;2,4,6-trimethyl-N-[5-(4-methylpiperazine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide
CID 146059204
ethyl 4-[6-(thiophen-2-ylsulfonylamino)-3-pyridinyl]piperazine-1-carboxylate
CID 113029334
4-fluoro-N-[5-(morpholine-4-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide
CID 46333186

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzoyl]piperazine-1-carboxylate (CID 46333344) is ethyl 4-[4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(N3CCNCC3)c(NS(=O)(=O)c3cccs3)c2)CC1.
What is the InChIKey of ethyl 4-[4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzoyl]piperazine-1-carboxylate?
The InChIKey is HLGSNDUBDVPXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O5S2/c1-2-32-22(29)27-13-11-26(12-14-27)21(28)17-5-6-19(25-9-7-23-8-10-25)18(16-17)24-34(30,31)20-4-3-15-33-20/h3-6,15-16,23-24H,2,7-14H2,1H3.
What are the key properties of ethyl 4-[4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzoyl]piperazine-1-carboxylate?
ethyl 4-[4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzoyl]piperazine-1-carboxylate has a molecular weight of 507.64 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 46333344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).