4,5-dibromo-N-[3-(4-ethylpiperazin-1-yl)propyl]thiophene-2-sulfonamide

C13H21Br2N3O2S2 — CID 4082149

IUPAC4,5-dibromo-N-[3-(4-ethylpiperazin-1-yl)propyl]thiophene-2-sulfonamide
SMILESCCN1CCN(CCCNS(=O)(=O)c2cc(Br)c(Br)s2)CC1
InChIInChI=1S/C13H21Br2N3O2S2/c1-2-17-6-8-18(9-7-17)5-3-4-16-22(19,20)12-10-11(14)13(15)21-12/h10,16H,2-9H2,1H3
InChIKeyMXTPKMDIEIDUNJ-UHFFFAOYSA-N
MW475.27 g/mol
LogP2.58
Rot. Bonds7

About 4,5-dibromo-N-[3-(4-ethylpiperazin-1-yl)propyl]thiophene-2-sulfonamide

4,5-dibromo-N-[3-(4-ethylpiperazin-1-yl)propyl]thiophene-2-sulfonamide (PubChem CID 4082149) has the molecular formula C13H21Br2N3O2S2 and a molecular weight of 475.27 g/mol. Its IUPAC name is 4,5-dibromo-N-[3-(4-ethylpiperazin-1-yl)propyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name4,5-dibromo-N-[3-(4-ethylpiperazin-1-yl)propyl]thiophene-2-sulfonamide
PubChem CID4082149
Molecular FormulaC13H21Br2N3O2S2
Molecular Weight475.27 g/mol
Exact Mass472.94
IUPAC Name4,5-dibromo-N-[3-(4-ethylpiperazin-1-yl)propyl]thiophene-2-sulfonamide
SMILESCCN1CCN(CCCNS(=O)(=O)c2cc(Br)c(Br)s2)CC1
InChIInChI=1S/C13H21Br2N3O2S2/c1-2-17-6-8-18(9-7-17)5-3-4-16-22(19,20)12-10-11(14)13(15)21-12/h10,16H,2-9H2,1H3
InChIKeyMXTPKMDIEIDUNJ-UHFFFAOYSA-N
XLogP2.58
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.27
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,5-dibromo-N-[3-(4-ethylpiperazin-1-yl)propyl]thiophene-2-sulfonamide 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 4,5-dibromo-N-[3-(4-ethylpiperazin-1-yl)propyl]thiophene-2-sulfonamide?
The IUPAC name of 4,5-dibromo-N-[3-(4-ethylpiperazin-1-yl)propyl]thiophene-2-sulfonamide (CID 4082149) is 4,5-dibromo-N-[3-(4-ethylpiperazin-1-yl)propyl]thiophene-2-sulfonamide.
What is the SMILES notation for 4,5-dibromo-N-[3-(4-ethylpiperazin-1-yl)propyl]thiophene-2-sulfonamide?
The canonical SMILES for 4,5-dibromo-N-[3-(4-ethylpiperazin-1-yl)propyl]thiophene-2-sulfonamide is CCN1CCN(CCCNS(=O)(=O)c2cc(Br)c(Br)s2)CC1.
What is the InChIKey of 4,5-dibromo-N-[3-(4-ethylpiperazin-1-yl)propyl]thiophene-2-sulfonamide?
The InChIKey is MXTPKMDIEIDUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21Br2N3O2S2/c1-2-17-6-8-18(9-7-17)5-3-4-16-22(19,20)12-10-11(14)13(15)21-12/h10,16H,2-9H2,1H3.
What are the key properties of 4,5-dibromo-N-[3-(4-ethylpiperazin-1-yl)propyl]thiophene-2-sulfonamide?
4,5-dibromo-N-[3-(4-ethylpiperazin-1-yl)propyl]thiophene-2-sulfonamide has a molecular weight of 475.27 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[3-(4-ethylpiperazin-1-yl)propyl]thiophene-2-sulfonamide is sourced from PubChem (CID 4082149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).