1-[2-[[3-(2,3-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]methyl]phenyl]-N-methylmethanamine

C21H19F2N3O2S — CID 24937510

IUPAC1-[2-[[3-(2,3-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]methyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccccc1CN1c2ccccc2N(c2cccc(F)c2F)S1(=O)=O
InChIInChI=1S/C21H19F2N3O2S/c1-24-13-15-7-2-3-8-16(15)14-25-18-10-4-5-11-19(18)26(29(25,27)28)20-12-6-9-17(22)21(20)23/h2-12,24H,13-14H2,1H3
InChIKeyXVCPJZYGKTVGMZ-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.09
Rot. Bonds5

About 1-[2-[[3-(2,3-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]methyl]phenyl]-N-methylmethanamine

1-[2-[[3-(2,3-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]methyl]phenyl]-N-methylmethanamine (PubChem CID 24937510) has the molecular formula C21H19F2N3O2S and a molecular weight of 415.47 g/mol. Its IUPAC name is 1-[2-[[3-(2,3-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]methyl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-[[3-(2,3-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]methyl]phenyl]-N-methylmethanamine
PubChem CID24937510
Molecular FormulaC21H19F2N3O2S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name1-[2-[[3-(2,3-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]methyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccccc1CN1c2ccccc2N(c2cccc(F)c2F)S1(=O)=O
InChIInChI=1S/C21H19F2N3O2S/c1-24-13-15-7-2-3-8-16(15)14-25-18-10-4-5-11-19(18)26(29(25,27)28)20-12-6-9-17(22)21(20)23/h2-12,24H,13-14H2,1H3
InChIKeyXVCPJZYGKTVGMZ-UHFFFAOYSA-N
XLogP4.09
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-[[3-(2,3-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]methyl]phenyl]-N-methylmethanamine 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

3-[3-(2-Fluorophenyl)-2,2-dioxido-2,1,3-benzothiadiazol-1(3H)-yl]-N-methylpropan-1-amine
CID 24936614
3-Phenyl-1-(2-piperidin-3-ylethyl)-2lambda6,1,3-benzothiadiazole 2,2-dioxide
CID 24937629
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-fluorophenyl)-2,2-dioxido-2,1,3-benzothiadiazol-1(3H)-yl]-N-methylbutan-1-amine
CID 24937889
(2R)-3-[3-(2-Fluorophenyl)-2,2-dioxido-2,1,3-benzothiadiazol-1(3H)-yl]-N,2-dimethylpropan-1-amine
CID 24937892
3-[3-(2-Fluorophenyl)-2,2-dioxido-2,1,3-benzothiadiazol-1(3H)-yl]-N-methylbutan-2-amine
CID 46832498
(2S)-3-[3-(2-Fluorophenyl)-2,2-dioxido-2,1,3-benzothiadiazol-1(3H)-yl]-N,2-dimethylpropan-1-amine
CID 46832501
3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide
CID 10114637
US9656955, Example 493
CID 90406572
1-Benzyl-1,3-dihydrobenzo[c][1,2,5]thiadiazole 2,2-dioxide
CID 130641224
3-(2,2-dioxo-1-propan-2-yl-2lambda6,1,3-benzothiadiazol-3-yl)-3-(3-fluorophenyl)-N-methylpropan-1-amine
CID 16657022

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(2,3-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]methyl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[2-[[3-(2,3-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]methyl]phenyl]-N-methylmethanamine (CID 24937510) is 1-[2-[[3-(2,3-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]methyl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-[[3-(2,3-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]methyl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-[[3-(2,3-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]methyl]phenyl]-N-methylmethanamine is CNCc1ccccc1CN1c2ccccc2N(c2cccc(F)c2F)S1(=O)=O.
What is the InChIKey of 1-[2-[[3-(2,3-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]methyl]phenyl]-N-methylmethanamine?
The InChIKey is XVCPJZYGKTVGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O2S/c1-24-13-15-7-2-3-8-16(15)14-25-18-10-4-5-11-19(18)26(29(25,27)28)20-12-6-9-17(22)21(20)23/h2-12,24H,13-14H2,1H3.
What are the key properties of 1-[2-[[3-(2,3-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]methyl]phenyl]-N-methylmethanamine?
1-[2-[[3-(2,3-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]methyl]phenyl]-N-methylmethanamine has a molecular weight of 415.47 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-(2,3-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]methyl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 24937510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).