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

C17H20N4O2S — CID 95307646

IUPAC3-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCn1cccc1[C@@H]1CCCN1CC1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C17H20N4O2S/c1-20-10-4-7-14(20)15-8-5-11-21(15)12-17-18-13-6-2-3-9-16(13)24(22,23)19-17/h2-4,6-7,9-10,15H,5,8,11-12H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyQLPHSGPMSRCQOW-HNNXBMFYSA-N
MW344.44 g/mol
LogP2.37
Rot. Bonds3

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

3-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 95307646) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 3-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID95307646
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name3-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCn1cccc1[C@@H]1CCCN1CC1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C17H20N4O2S/c1-20-10-4-7-14(20)15-8-5-11-21(15)12-17-18-13-6-2-3-9-16(13)24(22,23)19-17/h2-4,6-7,9-10,15H,5,8,11-12H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyQLPHSGPMSRCQOW-HNNXBMFYSA-N
XLogP2.37
TPSA66.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 95307646) is 3-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is Cn1cccc1[C@@H]1CCCN1CC1=NS(=O)(=O)c2ccccc2N1.
What is the InChIKey of 3-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is QLPHSGPMSRCQOW-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-20-10-4-7-14(20)15-8-5-11-21(15)12-17-18-13-6-2-3-9-16(13)24(22,23)19-17/h2-4,6-7,9-10,15H,5,8,11-12H2,1H3,(H,18,19)/t15-/m0/s1.
What are the key properties of 3-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 344.44 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 95307646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).