3-[(2-methyl-3-phenylpyrrolidin-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C19H21N3O2S — CID 127428496

IUPAC3-[(2-methyl-3-phenylpyrrolidin-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCC1C(c2ccccc2)CCN1CC1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C19H21N3O2S/c1-14-16(15-7-3-2-4-8-15)11-12-22(14)13-19-20-17-9-5-6-10-18(17)25(23,24)21-19/h2-10,14,16H,11-13H2,1H3,(H,20,21)
InChIKeyMBENTFJNOKMBRC-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.08
Rot. Bonds3

About 3-[(2-methyl-3-phenylpyrrolidin-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-[(2-methyl-3-phenylpyrrolidin-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 127428496) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 3-[(2-methyl-3-phenylpyrrolidin-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-[(2-methyl-3-phenylpyrrolidin-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID127428496
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name3-[(2-methyl-3-phenylpyrrolidin-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCC1C(c2ccccc2)CCN1CC1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C19H21N3O2S/c1-14-16(15-7-3-2-4-8-15)11-12-22(14)13-19-20-17-9-5-6-10-18(17)25(23,24)21-19/h2-10,14,16H,11-13H2,1H3,(H,20,21)
InChIKeyMBENTFJNOKMBRC-UHFFFAOYSA-N
XLogP3.08
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(2-methyl-3-phenylpyrrolidin-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide 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 3-[(2-methyl-3-phenylpyrrolidin-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-[(2-methyl-3-phenylpyrrolidin-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 127428496) is 3-[(2-methyl-3-phenylpyrrolidin-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-[(2-methyl-3-phenylpyrrolidin-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-[(2-methyl-3-phenylpyrrolidin-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is CC1C(c2ccccc2)CCN1CC1=NS(=O)(=O)c2ccccc2N1.
What is the InChIKey of 3-[(2-methyl-3-phenylpyrrolidin-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is MBENTFJNOKMBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-14-16(15-7-3-2-4-8-15)11-12-22(14)13-19-20-17-9-5-6-10-18(17)25(23,24)21-19/h2-10,14,16H,11-13H2,1H3,(H,20,21).
What are the key properties of 3-[(2-methyl-3-phenylpyrrolidin-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-[(2-methyl-3-phenylpyrrolidin-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 355.46 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-3-phenylpyrrolidin-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 127428496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).