2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonyl-N-ethylethanamine;dihydrochloride

C15H22Cl2N2O4S3 — CID 155559171

IUPAC2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonyl-N-ethylethanamine;dihydrochloride
SMILESCCNCCS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1.Cl.Cl
InChIInChI=1S/C15H20N2O4S3.2ClH/c1-2-17-9-10-23(18,19)13-4-6-14(7-5-13)24(20,21)15-8-3-12(11-16)22-15;;/h3-8,17H,2,9-11,16H2,1H3;2*1H
InChIKeyJQGKHQHDWMMFLQ-UHFFFAOYSA-N
MW461.46 g/mol
LogP2.27
Rot. Bonds8

About 2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonyl-N-ethylethanamine;dihydrochloride

2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonyl-N-ethylethanamine;dihydrochloride (PubChem CID 155559171) has the molecular formula C15H22Cl2N2O4S3 and a molecular weight of 461.46 g/mol. Its IUPAC name is 2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonyl-N-ethylethanamine;dihydrochloride.

Molecular Properties

Compound Name2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonyl-N-ethylethanamine;dihydrochloride
PubChem CID155559171
Molecular FormulaC15H22Cl2N2O4S3
Molecular Weight461.46 g/mol
Exact Mass460.01
IUPAC Name2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonyl-N-ethylethanamine;dihydrochloride
SMILESCCNCCS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1.Cl.Cl
InChIInChI=1S/C15H20N2O4S3.2ClH/c1-2-17-9-10-23(18,19)13-4-6-14(7-5-13)24(20,21)15-8-3-12(11-16)22-15;;/h3-8,17H,2,9-11,16H2,1H3;2*1H
InChIKeyJQGKHQHDWMMFLQ-UHFFFAOYSA-N
XLogP2.27
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonyl-N-ethylethanamine;dihydrochloride?
The IUPAC name of 2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonyl-N-ethylethanamine;dihydrochloride (CID 155559171) is 2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonyl-N-ethylethanamine;dihydrochloride.
What is the SMILES notation for 2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonyl-N-ethylethanamine;dihydrochloride?
The canonical SMILES for 2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonyl-N-ethylethanamine;dihydrochloride is CCNCCS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1.Cl.Cl.
What is the InChIKey of 2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonyl-N-ethylethanamine;dihydrochloride?
The InChIKey is JQGKHQHDWMMFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S3.2ClH/c1-2-17-9-10-23(18,19)13-4-6-14(7-5-13)24(20,21)15-8-3-12(11-16)22-15;;/h3-8,17H,2,9-11,16H2,1H3;2*1H.
What are the key properties of 2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonyl-N-ethylethanamine;dihydrochloride?
2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonyl-N-ethylethanamine;dihydrochloride has a molecular weight of 461.46 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonyl-N-ethylethanamine;dihydrochloride is sourced from PubChem (CID 155559171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).