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

C19H19F2N3O2S — CID 110225359

IUPAC3-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(C2CCCN(Cc3ccc(F)c(F)c3)C2)Nc2ccccc21
InChIInChI=1S/C19H19F2N3O2S/c20-15-8-7-13(10-16(15)21)11-24-9-3-4-14(12-24)19-22-17-5-1-2-6-18(17)27(25,26)23-19/h1-2,5-8,10,14H,3-4,9,11-12H2,(H,22,23)
InChIKeyQCNGNLNPXPIXPN-UHFFFAOYSA-N
MW391.44 g/mol
LogP3.39
Rot. Bonds3

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

3-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 110225359) has the molecular formula C19H19F2N3O2S and a molecular weight of 391.44 g/mol. Its IUPAC name is 3-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID110225359
Molecular FormulaC19H19F2N3O2S
Molecular Weight391.44 g/mol
Exact Mass391.12
IUPAC Name3-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(C2CCCN(Cc3ccc(F)c(F)c3)C2)Nc2ccccc21
InChIInChI=1S/C19H19F2N3O2S/c20-15-8-7-13(10-16(15)21)11-24-9-3-4-14(12-24)19-22-17-5-1-2-6-18(17)27(25,26)23-19/h1-2,5-8,10,14H,3-4,9,11-12H2,(H,22,23)
InChIKeyQCNGNLNPXPIXPN-UHFFFAOYSA-N
XLogP3.39
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3S)-1-pyrrolidin-1-ylsulfonylpiperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 92576395
2-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]pyrazine
CID 95829511
1-[(3,4-difluorophenyl)methyl]-3-(1H-pyrazol-5-yl)piperidine
CID 45200707
4-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one
CID 92568114
[(3S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 92576346
2-[(3R)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-methyl-1H-pyrimidin-6-one
CID 136860350
3-[(4-benzyl-1,4-diazepan-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 24733795
1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)propan-1-one;hydrochloride
CID 171667102
3-cyclohex-3-en-1-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 23274881
1-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]indazole
CID 90863362
2-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728410
3-[[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 24734069

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 110225359) is 3-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)N=C(C2CCCN(Cc3ccc(F)c(F)c3)C2)Nc2ccccc21.
What is the InChIKey of 3-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is QCNGNLNPXPIXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O2S/c20-15-8-7-13(10-16(15)21)11-24-9-3-4-14(12-24)19-22-17-5-1-2-6-18(17)27(25,26)23-19/h1-2,5-8,10,14H,3-4,9,11-12H2,(H,22,23).
What are the key properties of 3-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 391.44 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 110225359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).