2-[2-[2,2-dioxo-3-(2,4,6-trifluorophenyl)-2λ6,1,3-benzothiadiazol-1-yl]ethyl-methylamino]ethyl-methylcarbamic acid

C19H21F3N4O4S — CID 68710426

IUPAC2-[2-[2,2-dioxo-3-(2,4,6-trifluorophenyl)-2λ6,1,3-benzothiadiazol-1-yl]ethyl-methylamino]ethyl-methylcarbamic acid
SMILESCN(CCN(C)C(=O)O)CCN1c2ccccc2N(c2c(F)cc(F)cc2F)S1(=O)=O
InChIInChI=1S/C19H21F3N4O4S/c1-23(7-9-24(2)19(27)28)8-10-25-16-5-3-4-6-17(16)26(31(25,29)30)18-14(21)11-13(20)12-15(18)22/h3-6,11-12H,7-10H2,1-2H3,(H,27,28)
InChIKeyQXRKVAZEYQMJOL-UHFFFAOYSA-N
MW458.46 g/mol
LogP2.85
Rot. Bonds7

About 2-[2-[2,2-dioxo-3-(2,4,6-trifluorophenyl)-2λ6,1,3-benzothiadiazol-1-yl]ethyl-methylamino]ethyl-methylcarbamic acid

2-[2-[2,2-dioxo-3-(2,4,6-trifluorophenyl)-2λ6,1,3-benzothiadiazol-1-yl]ethyl-methylamino]ethyl-methylcarbamic acid (PubChem CID 68710426) has the molecular formula C19H21F3N4O4S and a molecular weight of 458.46 g/mol. Its IUPAC name is 2-[2-[2,2-dioxo-3-(2,4,6-trifluorophenyl)-2λ6,1,3-benzothiadiazol-1-yl]ethyl-methylamino]ethyl-methylcarbamic acid.

Molecular Properties

Compound Name2-[2-[2,2-dioxo-3-(2,4,6-trifluorophenyl)-2λ6,1,3-benzothiadiazol-1-yl]ethyl-methylamino]ethyl-methylcarbamic acid
PubChem CID68710426
Molecular FormulaC19H21F3N4O4S
Molecular Weight458.46 g/mol
Exact Mass458.12
IUPAC Name2-[2-[2,2-dioxo-3-(2,4,6-trifluorophenyl)-2λ6,1,3-benzothiadiazol-1-yl]ethyl-methylamino]ethyl-methylcarbamic acid
SMILESCN(CCN(C)C(=O)O)CCN1c2ccccc2N(c2c(F)cc(F)cc2F)S1(=O)=O
InChIInChI=1S/C19H21F3N4O4S/c1-23(7-9-24(2)19(27)28)8-10-25-16-5-3-4-6-17(16)26(31(25,29)30)18-14(21)11-13(20)12-15(18)22/h3-6,11-12H,7-10H2,1-2H3,(H,27,28)
InChIKeyQXRKVAZEYQMJOL-UHFFFAOYSA-N
XLogP2.85
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-Difluoro-3-[3-(2-fluorophenyl)-2,2-dioxido-2,1,3-benzothiadiazol-1(3H)-yl]-N-methylpropan-1-amine
CID 24937631
4-[3-(2-Fluorophenyl)-2,2-dioxido-2,1,3-benzothiadiazol-1(3H)-yl]-N-methylbutan-1-amine
CID 24937633
3-[3-(2,6-difluorophenyl)-2,2-dioxido-2,1,3-benzothiadiazol-1(3H)-yl]-N-methylpropan-1-amine
CID 24822170
3-[4-fluoro-1-(3-fluorophenyl)-2,2-dioxo-2lambda6,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine
CID 24937128
3-[3-(2,3-difluorophenyl)-2,2-dioxo-2lambda6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
CID 24937131
3-[3-(3,5-difluorophenyl)-2,2-dioxo-2lambda6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
CID 24937254
3-[3-(2,5-difluorophenyl)-2,2-dioxo-2lambda6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
CID 24937255
4-[3-(2-fluorophenyl)-2,2-dioxo-2lambda6,1,3-benzothiadiazol-1-yl]-N,N-dimethylbutan-1-amine
CID 24937754
1-(But-3-enyl)-3-(2-fluorophenyl)-1,3-dihydro-2,1,3-benzothiadiazole 2,2-dioxide
CID 46833384
Tert-butyl 1-(2-fluorophenyl)-2,2-dioxo-2lambda6,1,3-benzothiadiazole-3-carboxylate
CID 57745602
N'-[2-[2,2-dioxo-3-(2,4,6-trifluorophenyl)-2lambda6,1,3-benzothiadiazol-1-yl]ethyl]-N,N'-dimethylethane-1,2-diamine
CID 57886236
1-[2-(4-Methyl-1,4-diazepan-1-yl)ethyl]-3-(2,4,6-trifluorophenyl)-2lambda6,1,3-benzothiadiazole 2,2-dioxide
CID 57886250

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,2-dioxo-3-(2,4,6-trifluorophenyl)-2λ6,1,3-benzothiadiazol-1-yl]ethyl-methylamino]ethyl-methylcarbamic acid?
The IUPAC name of 2-[2-[2,2-dioxo-3-(2,4,6-trifluorophenyl)-2λ6,1,3-benzothiadiazol-1-yl]ethyl-methylamino]ethyl-methylcarbamic acid (CID 68710426) is 2-[2-[2,2-dioxo-3-(2,4,6-trifluorophenyl)-2λ6,1,3-benzothiadiazol-1-yl]ethyl-methylamino]ethyl-methylcarbamic acid.
What is the SMILES notation for 2-[2-[2,2-dioxo-3-(2,4,6-trifluorophenyl)-2λ6,1,3-benzothiadiazol-1-yl]ethyl-methylamino]ethyl-methylcarbamic acid?
The canonical SMILES for 2-[2-[2,2-dioxo-3-(2,4,6-trifluorophenyl)-2λ6,1,3-benzothiadiazol-1-yl]ethyl-methylamino]ethyl-methylcarbamic acid is CN(CCN(C)C(=O)O)CCN1c2ccccc2N(c2c(F)cc(F)cc2F)S1(=O)=O.
What is the InChIKey of 2-[2-[2,2-dioxo-3-(2,4,6-trifluorophenyl)-2λ6,1,3-benzothiadiazol-1-yl]ethyl-methylamino]ethyl-methylcarbamic acid?
The InChIKey is QXRKVAZEYQMJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O4S/c1-23(7-9-24(2)19(27)28)8-10-25-16-5-3-4-6-17(16)26(31(25,29)30)18-14(21)11-13(20)12-15(18)22/h3-6,11-12H,7-10H2,1-2H3,(H,27,28).
What are the key properties of 2-[2-[2,2-dioxo-3-(2,4,6-trifluorophenyl)-2λ6,1,3-benzothiadiazol-1-yl]ethyl-methylamino]ethyl-methylcarbamic acid?
2-[2-[2,2-dioxo-3-(2,4,6-trifluorophenyl)-2λ6,1,3-benzothiadiazol-1-yl]ethyl-methylamino]ethyl-methylcarbamic acid has a molecular weight of 458.46 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,2-dioxo-3-(2,4,6-trifluorophenyl)-2λ6,1,3-benzothiadiazol-1-yl]ethyl-methylamino]ethyl-methylcarbamic acid is sourced from PubChem (CID 68710426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).