methyl 4-[(3S)-3-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidine-1-carbonyl]benzoate

C21H23N3O5S — CID 92610599

IUPACmethyl 4-[(3S)-3-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC[C@H]([C@@H]3Nc4ccccc4S(=O)(=O)N3)C2)cc1
InChIInChI=1S/C21H23N3O5S/c1-29-21(26)15-10-8-14(9-11-15)20(25)24-12-4-5-16(13-24)19-22-17-6-2-3-7-18(17)30(27,28)23-19/h2-3,6-11,16,19,22-23H,4-5,12-13H2,1H3/t16-,19+/m0/s1
InChIKeySEPNXCVKNCAWDJ-QFBILLFUSA-N
MW429.50 g/mol
LogP2.06
Rot. Bonds3

About methyl 4-[(3S)-3-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidine-1-carbonyl]benzoate

methyl 4-[(3S)-3-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidine-1-carbonyl]benzoate (PubChem CID 92610599) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is methyl 4-[(3S)-3-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3S)-3-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidine-1-carbonyl]benzoate
PubChem CID92610599
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Namemethyl 4-[(3S)-3-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC[C@H]([C@@H]3Nc4ccccc4S(=O)(=O)N3)C2)cc1
InChIInChI=1S/C21H23N3O5S/c1-29-21(26)15-10-8-14(9-11-15)20(25)24-12-4-5-16(13-24)19-22-17-6-2-3-7-18(17)30(27,28)23-19/h2-3,6-11,16,19,22-23H,4-5,12-13H2,1H3/t16-,19+/m0/s1
InChIKeySEPNXCVKNCAWDJ-QFBILLFUSA-N
XLogP2.06
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(3S)-3-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidine-1-carbonyl]benzoate with MolForge

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Related Compounds

[3-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 110244861
methyl 4-(3-pyrimidin-2-yloxypiperidine-1-carbonyl)benzoate
CID 122160936
methyl 3-(3-aminopiperidine-1-carbonyl)benzoate
CID 176515174
(1,2-dimethylbenzimidazol-5-yl)-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]methanone
CID 95800188
methyl 4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]benzoate
CID 36801576
methyl 4-[(3R)-3-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carbonyl]benzoate
CID 42157752
methyl 4-[3-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carbonyl]benzoate
CID 24817518
methyl 4-[3-(hexylcarbamoyl)piperidine-1-carbonyl]benzoate
CID 60608356
methyl 4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]benzoate
CID 155503093
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone
CID 110220087
(1,3-dimethylpyrazol-4-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone
CID 110220092
methyl 4-[(3R)-3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate
CID 25275922

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-3-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[(3S)-3-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidine-1-carbonyl]benzoate (CID 92610599) is methyl 4-[(3S)-3-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[(3S)-3-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[(3S)-3-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCC[C@H]([C@@H]3Nc4ccccc4S(=O)(=O)N3)C2)cc1.
What is the InChIKey of methyl 4-[(3S)-3-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidine-1-carbonyl]benzoate?
The InChIKey is SEPNXCVKNCAWDJ-QFBILLFUSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-29-21(26)15-10-8-14(9-11-15)20(25)24-12-4-5-16(13-24)19-22-17-6-2-3-7-18(17)30(27,28)23-19/h2-3,6-11,16,19,22-23H,4-5,12-13H2,1H3/t16-,19+/m0/s1.
What are the key properties of methyl 4-[(3S)-3-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidine-1-carbonyl]benzoate?
methyl 4-[(3S)-3-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidine-1-carbonyl]benzoate has a molecular weight of 429.50 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S)-3-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 92610599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).