4-N,4-N-diethyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide

C15H20N2O4S3 — CID 1174581

IUPAC4-N,4-N-diethyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)NCc2cccs2)cc1
InChIInChI=1S/C15H20N2O4S3/c1-3-17(4-2)24(20,21)15-9-7-14(8-10-15)23(18,19)16-12-13-6-5-11-22-13/h5-11,16H,3-4,12H2,1-2H3
InChIKeyJACIQMMTIXZHHF-UHFFFAOYSA-N
MW388.54 g/mol
LogP2.26
Rot. Bonds8

About 4-N,4-N-diethyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide

4-N,4-N-diethyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide (PubChem CID 1174581) has the molecular formula C15H20N2O4S3 and a molecular weight of 388.54 g/mol. Its IUPAC name is 4-N,4-N-diethyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N,4-N-diethyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
PubChem CID1174581
Molecular FormulaC15H20N2O4S3
Molecular Weight388.54 g/mol
Exact Mass388.06
IUPAC Name4-N,4-N-diethyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)NCc2cccs2)cc1
InChIInChI=1S/C15H20N2O4S3/c1-3-17(4-2)24(20,21)15-9-7-14(8-10-15)23(18,19)16-12-13-6-5-11-22-13/h5-11,16H,3-4,12H2,1-2H3
InChIKeyJACIQMMTIXZHHF-UHFFFAOYSA-N
XLogP2.26
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-N,4-N-diethyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide 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

4-fluoro-N-[(3-methyl-2-thienyl)methyl]benzenesulfonamide
CID 2811531
N-(2-cyanoethyl)-4-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 2813027
US10807974, Example 14
CID 130344852
US10807974, Example 15
CID 130344869
US10807974, Example 9
CID 130344870
[5-[4-(2-Pyrrolidin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
CID 130345068
US10807974, Example 5
CID 130358172
N-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]acetamide;hydrochloride
CID 138618957
N-(2-cyanoethyl)-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 141519187
2-[4-[5-(Aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol;hydrochloride
CID 141720473
Benzenesulfonamide, N-(2-thienylmethyl)-
CID 2820601
N-[4-(aminosulfonyl)benzyl]-2,5-dimethylthiophene-3-sulfonamide
CID 3238507

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-diethyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
The IUPAC name of 4-N,4-N-diethyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide (CID 1174581) is 4-N,4-N-diethyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N,4-N-diethyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 4-N,4-N-diethyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide is CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)NCc2cccs2)cc1.
What is the InChIKey of 4-N,4-N-diethyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
The InChIKey is JACIQMMTIXZHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S3/c1-3-17(4-2)24(20,21)15-9-7-14(8-10-15)23(18,19)16-12-13-6-5-11-22-13/h5-11,16H,3-4,12H2,1-2H3.
What are the key properties of 4-N,4-N-diethyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
4-N,4-N-diethyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide has a molecular weight of 388.54 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 1174581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).