N-[(2-fluorophenyl)methyl]-N,3-dimethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide

C21H24FN3O3S — CID 100770905

IUPACN-[(2-fluorophenyl)methyl]-N,3-dimethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESCC1=NS(=O)(=O)c2cc(C(=O)N(C)Cc3ccccc3F)ccc2N1CC(C)C
InChIInChI=1S/C21H24FN3O3S/c1-14(2)12-25-15(3)23-29(27,28)20-11-16(9-10-19(20)25)21(26)24(4)13-17-7-5-6-8-18(17)22/h5-11,14H,12-13H2,1-4H3
InChIKeyVYJPNUBKLUAWFX-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.68
Rot. Bonds5

About N-[(2-fluorophenyl)methyl]-N,3-dimethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide

N-[(2-fluorophenyl)methyl]-N,3-dimethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide (PubChem CID 100770905) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-N,3-dimethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-N,3-dimethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
PubChem CID100770905
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC NameN-[(2-fluorophenyl)methyl]-N,3-dimethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESCC1=NS(=O)(=O)c2cc(C(=O)N(C)Cc3ccccc3F)ccc2N1CC(C)C
InChIInChI=1S/C21H24FN3O3S/c1-14(2)12-25-15(3)23-29(27,28)20-11-16(9-10-19(20)25)21(26)24(4)13-17-7-5-6-8-18(17)22/h5-11,14H,12-13H2,1-4H3
InChIKeyVYJPNUBKLUAWFX-UHFFFAOYSA-N
XLogP3.68
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-fluoro-N-[(2-fluorophenyl)methyl]-N-methylbenzamide
CID 103706385
N-[(2-fluorophenyl)methyl]-N-methylbenzamide
CID 60628244
3,5-difluoro-N-[(2-fluorophenyl)methyl]-N-methylbenzamide
CID 78769060
N-[(2-fluorophenyl)methyl]-N,6-dimethylpyridine-3-carboxamide
CID 134057045
N-[(2-fluorophenyl)methyl]-N,2,5-trimethyl-1-propan-2-ylpyrrole-3-carboxamide
CID 112789852
2-chloro-N-[(2-fluorophenyl)methyl]-N-methylpyridine-4-carboxamide
CID 60692943
4-carbamothioyl-N-[(2-fluorophenyl)methyl]-N-methylbenzamide
CID 55729757
N-[[2-(aminomethyl)phenyl]methyl]-3,4-difluoro-N-methylbenzamide
CID 60922987
4-fluoro-N,3-dimethyl-N-[(2-methylphenyl)methyl]benzamide
CID 63213046
5,6-dichloro-N-[(2-fluorophenyl)methyl]-N-methylpyridine-3-carboxamide
CID 60628265
N-[(2-fluorophenyl)methyl]-4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-N-methylbenzamide
CID 9372844
3-methyl-1,1-dioxo-N-pentyl-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100770851

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-N,3-dimethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-N,3-dimethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide (CID 100770905) is N-[(2-fluorophenyl)methyl]-N,3-dimethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-N,3-dimethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-N,3-dimethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide is CC1=NS(=O)(=O)c2cc(C(=O)N(C)Cc3ccccc3F)ccc2N1CC(C)C.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-N,3-dimethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide?
The InChIKey is VYJPNUBKLUAWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c1-14(2)12-25-15(3)23-29(27,28)20-11-16(9-10-19(20)25)21(26)24(4)13-17-7-5-6-8-18(17)22/h5-11,14H,12-13H2,1-4H3.
What are the key properties of N-[(2-fluorophenyl)methyl]-N,3-dimethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide?
N-[(2-fluorophenyl)methyl]-N,3-dimethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-N,3-dimethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide is sourced from PubChem (CID 100770905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).