11-[[(2S)-pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine 5,5-dioxide

C18H20N2O2S — CID 22841646

IUPAC11-[[(2S)-pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine 5,5-dioxide
SMILESO=S1(=O)Cc2ccccc2N(C[C@@H]2CCCN2)c2ccccc21
InChIInChI=1S/C18H20N2O2S/c21-23(22)13-14-6-1-2-8-16(14)20(12-15-7-5-11-19-15)17-9-3-4-10-18(17)23/h1-4,6,8-10,15,19H,5,7,11-13H2/t15-/m0/s1
InChIKeyXAQWXRLALBBKEF-HNNXBMFYSA-N
MW328.44 g/mol
LogP2.86
Rot. Bonds2

About 11-[[(2S)-pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine 5,5-dioxide

11-[[(2S)-pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine 5,5-dioxide (PubChem CID 22841646) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 11-[[(2S)-pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine 5,5-dioxide.

Molecular Properties

Compound Name11-[[(2S)-pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine 5,5-dioxide
PubChem CID22841646
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name11-[[(2S)-pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine 5,5-dioxide
SMILESO=S1(=O)Cc2ccccc2N(C[C@@H]2CCCN2)c2ccccc21
InChIInChI=1S/C18H20N2O2S/c21-23(22)13-14-6-1-2-8-16(14)20(12-15-7-5-11-19-15)17-9-3-4-10-18(17)23/h1-4,6,8-10,15,19H,5,7,11-13H2/t15-/m0/s1
InChIKeyXAQWXRLALBBKEF-HNNXBMFYSA-N
XLogP2.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 11-[[(2S)-pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine 5,5-dioxide 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

11-(pyrrolidin-2-ylmethyl)-6H-benzo[c][1,5]benzothiazepine
CID 19981909
11-[[(2S)-pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine;hydrochloride
CID 67834687
2-methyl-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one
CID 102819727
1-(piperidin-2-ylmethyl)-3,4-dihydroquinoxalin-2-one
CID 117030559
3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 104870238
2-methyl-1-(pyrrolidin-2-ylmethyl)-3,4-dihydro-2H-quinoline
CID 43199526
2-phenyl-6-(pyrrolidin-2-ylmethyl)-1,2,6-thiadiazinane 1,1-dioxide
CID 84815558
7-hydroxy-1-(pyrrolidin-2-ylmethyl)-3H-indol-2-one
CID 105490958
7-fluoro-1-(pyrrolidin-2-ylmethyl)-3H-indol-2-one
CID 105494319
3-[[(2S)-pyrrolidin-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 53381836
2-methyl-1-(piperidin-2-ylmethyl)-2,3-dihydroindole
CID 24692606
4-[[(2S)-pyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 102819521

Frequently Asked Questions

What is the IUPAC name of 11-[[(2S)-pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine 5,5-dioxide?
The IUPAC name of 11-[[(2S)-pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine 5,5-dioxide (CID 22841646) is 11-[[(2S)-pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine 5,5-dioxide.
What is the SMILES notation for 11-[[(2S)-pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine 5,5-dioxide?
The canonical SMILES for 11-[[(2S)-pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine 5,5-dioxide is O=S1(=O)Cc2ccccc2N(C[C@@H]2CCCN2)c2ccccc21.
What is the InChIKey of 11-[[(2S)-pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine 5,5-dioxide?
The InChIKey is XAQWXRLALBBKEF-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c21-23(22)13-14-6-1-2-8-16(14)20(12-15-7-5-11-19-15)17-9-3-4-10-18(17)23/h1-4,6,8-10,15,19H,5,7,11-13H2/t15-/m0/s1.
What are the key properties of 11-[[(2S)-pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine 5,5-dioxide?
11-[[(2S)-pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine 5,5-dioxide has a molecular weight of 328.44 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[(2S)-pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine 5,5-dioxide is sourced from PubChem (CID 22841646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).