3-[1-(2,6-difluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine;hydrochloride

C18H21ClF2N2O2S — CID 52947796

IUPAC3-[1-(2,6-difluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine;hydrochloride
SMILESCNCCCC1Cc2ccccc2N(c2c(F)cccc2F)S1(=O)=O.Cl
InChIInChI=1S/C18H20F2N2O2S.ClH/c1-21-11-5-7-14-12-13-6-2-3-10-17(13)22(25(14,23)24)18-15(19)8-4-9-16(18)20;/h2-4,6,8-10,14,21H,5,7,11-12H2,1H3;1H
InChIKeyAQZJYBPKTZMMER-UHFFFAOYSA-N
MW402.89 g/mol
LogP3.78
Rot. Bonds5

About 3-[1-(2,6-difluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine;hydrochloride

3-[1-(2,6-difluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine;hydrochloride (PubChem CID 52947796) has the molecular formula C18H21ClF2N2O2S and a molecular weight of 402.89 g/mol. Its IUPAC name is 3-[1-(2,6-difluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[1-(2,6-difluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine;hydrochloride
PubChem CID52947796
Molecular FormulaC18H21ClF2N2O2S
Molecular Weight402.89 g/mol
Exact Mass402.10
IUPAC Name3-[1-(2,6-difluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine;hydrochloride
SMILESCNCCCC1Cc2ccccc2N(c2c(F)cccc2F)S1(=O)=O.Cl
InChIInChI=1S/C18H20F2N2O2S.ClH/c1-21-11-5-7-14-12-13-6-2-3-10-17(13)22(25(14,23)24)18-15(19)8-4-9-16(18)20;/h2-4,6,8-10,14,21H,5,7,11-12H2,1H3;1H
InChIKeyAQZJYBPKTZMMER-UHFFFAOYSA-N
XLogP3.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.89
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dihydroquinolin-1(2H)-ylsulfonyl)aniline
CID 221221
3-[1-(2-fluorophenyl)-2,2-dioxido-1,4-dihydro-3H-2,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine
CID 24822173
3-(2,2-dioxo-1-phenyl-4H-2lambda6,1,3-benzothiadiazin-3-yl)-N-methylpropan-1-amine
CID 25029543
3-[1-(3-fluorophenyl)-2,2-dioxo-4H-2lambda6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine
CID 25029544
3-[1-(4-fluorophenyl)-2,2-dioxo-4H-2lambda6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine
CID 25029788
N-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-4H-2lambda6,1,3-benzothiadiazin-3-yl]propan-1-amine
CID 25029789
3-[1-(3,4-difluorophenyl)-2,2-dioxo-4H-2lambda6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine
CID 25029791
2-[1-(2-fluorophenyl)-2,2-dioxido-1,4-dihydro-3H-2,1,3-benzothiadiazin-3-yl]-N-methylethanamine
CID 25029792
4-[1-(2-fluorophenyl)-2,2-dioxido-1,4-dihydro-3H-2,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine
CID 25030029
3-[6-fluoro-1-(2-fluorophenyl)-2,2-dioxido-1,4-dihydro-3H-2,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine
CID 25030033
4-[6-fluoro-1-(2-fluorophenyl)-2,2-dioxido-1,4-dihydro-3H-2,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine
CID 25030035
3-(2,2-dioxo-1-phenyl-3,4-dihydro-2lambda6,1-benzothiazin-3-yl)-N-methylpropan-1-amine
CID 25109015

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-difluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine;hydrochloride?
The IUPAC name of 3-[1-(2,6-difluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine;hydrochloride (CID 52947796) is 3-[1-(2,6-difluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-[1-(2,6-difluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-[1-(2,6-difluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine;hydrochloride is CNCCCC1Cc2ccccc2N(c2c(F)cccc2F)S1(=O)=O.Cl.
What is the InChIKey of 3-[1-(2,6-difluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine;hydrochloride?
The InChIKey is AQZJYBPKTZMMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O2S.ClH/c1-21-11-5-7-14-12-13-6-2-3-10-17(13)22(25(14,23)24)18-15(19)8-4-9-16(18)20;/h2-4,6,8-10,14,21H,5,7,11-12H2,1H3;1H.
What are the key properties of 3-[1-(2,6-difluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine;hydrochloride?
3-[1-(2,6-difluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine;hydrochloride has a molecular weight of 402.89 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-difluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine;hydrochloride is sourced from PubChem (CID 52947796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).