2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N,N-dimethylthiophene-3-sulfonamide

C13H21N3O3S2 — CID 120807309

IUPAC2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N,N-dimethylthiophene-3-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccsc1C(=O)N1CCC(C)(CN)C1
InChIInChI=1S/C13H21N3O3S2/c1-13(8-14)5-6-16(9-13)12(17)11-10(4-7-20-11)21(18,19)15(2)3/h4,7H,5-6,8-9,14H2,1-3H3
InChIKeyXXQHRNIDEHSDEV-UHFFFAOYSA-N
MW331.46 g/mol
LogP0.81
Rot. Bonds4

About 2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N,N-dimethylthiophene-3-sulfonamide

2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N,N-dimethylthiophene-3-sulfonamide (PubChem CID 120807309) has the molecular formula C13H21N3O3S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N,N-dimethylthiophene-3-sulfonamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N,N-dimethylthiophene-3-sulfonamide
PubChem CID120807309
Molecular FormulaC13H21N3O3S2
Molecular Weight331.46 g/mol
Exact Mass331.10
IUPAC Name2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N,N-dimethylthiophene-3-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccsc1C(=O)N1CCC(C)(CN)C1
InChIInChI=1S/C13H21N3O3S2/c1-13(8-14)5-6-16(9-13)12(17)11-10(4-7-20-11)21(18,19)15(2)3/h4,7H,5-6,8-9,14H2,1-3H3
InChIKeyXXQHRNIDEHSDEV-UHFFFAOYSA-N
XLogP0.81
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N,N-dimethylthiophene-3-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 2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N,N-dimethylthiophene-3-sulfonamide?
The IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N,N-dimethylthiophene-3-sulfonamide (CID 120807309) is 2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N,N-dimethylthiophene-3-sulfonamide.
What is the SMILES notation for 2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N,N-dimethylthiophene-3-sulfonamide?
The canonical SMILES for 2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N,N-dimethylthiophene-3-sulfonamide is CN(C)S(=O)(=O)c1ccsc1C(=O)N1CCC(C)(CN)C1.
What is the InChIKey of 2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N,N-dimethylthiophene-3-sulfonamide?
The InChIKey is XXQHRNIDEHSDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S2/c1-13(8-14)5-6-16(9-13)12(17)11-10(4-7-20-11)21(18,19)15(2)3/h4,7H,5-6,8-9,14H2,1-3H3.
What are the key properties of 2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N,N-dimethylthiophene-3-sulfonamide?
2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N,N-dimethylthiophene-3-sulfonamide has a molecular weight of 331.46 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N,N-dimethylthiophene-3-sulfonamide is sourced from PubChem (CID 120807309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).