2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol

C13H15NO5S3 — CID 130345137

IUPAC2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol
SMILESNCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCO)cc2)s1
InChIInChI=1S/C13H15NO5S3/c14-9-10-1-6-13(20-10)22(18,19)12-4-2-11(3-5-12)21(16,17)8-7-15/h1-6,15H,7-9,14H2
InChIKeyKJRFSOOHGATYEC-UHFFFAOYSA-N
MW361.47 g/mol
LogP0.81
Rot. Bonds6

About 2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol

2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol (PubChem CID 130345137) has the molecular formula C13H15NO5S3 and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol.

Molecular Properties

Compound Name2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol
PubChem CID130345137
Molecular FormulaC13H15NO5S3
Molecular Weight361.47 g/mol
Exact Mass361.01
IUPAC Name2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol
SMILESNCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCO)cc2)s1
InChIInChI=1S/C13H15NO5S3/c14-9-10-1-6-13(20-10)22(18,19)12-4-2-11(3-5-12)21(16,17)8-7-15/h1-6,15H,7-9,14H2
InChIKeyKJRFSOOHGATYEC-UHFFFAOYSA-N
XLogP0.81
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol 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 2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol?
The IUPAC name of 2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol (CID 130345137) is 2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol.
What is the SMILES notation for 2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol?
The canonical SMILES for 2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol is NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCO)cc2)s1.
What is the InChIKey of 2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol?
The InChIKey is KJRFSOOHGATYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S3/c14-9-10-1-6-13(20-10)22(18,19)12-4-2-11(3-5-12)21(16,17)8-7-15/h1-6,15H,7-9,14H2.
What are the key properties of 2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol?
2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol has a molecular weight of 361.47 g/mol, XLogP of 0.81, 6 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]sulfonylethanol is sourced from PubChem (CID 130345137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).