3-methyl-1,1-dioxo-N-pentyl-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide

C17H25N3O3S — CID 100770851

IUPAC3-methyl-1,1-dioxo-N-pentyl-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESCCCCCNC(=O)c1ccc2c(c1)S(=O)(=O)N=C(C)N2CCC
InChIInChI=1S/C17H25N3O3S/c1-4-6-7-10-18-17(21)14-8-9-15-16(12-14)24(22,23)19-13(3)20(15)11-5-2/h8-9,12H,4-7,10-11H2,1-3H3,(H,18,21)
InChIKeyKRBYWROATIZJJR-UHFFFAOYSA-N
MW351.47 g/mol
LogP2.94
Rot. Bonds7

About 3-methyl-1,1-dioxo-N-pentyl-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide

3-methyl-1,1-dioxo-N-pentyl-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide (PubChem CID 100770851) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is 3-methyl-1,1-dioxo-N-pentyl-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide.

Molecular Properties

Compound Name3-methyl-1,1-dioxo-N-pentyl-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide
PubChem CID100770851
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name3-methyl-1,1-dioxo-N-pentyl-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESCCCCCNC(=O)c1ccc2c(c1)S(=O)(=O)N=C(C)N2CCC
InChIInChI=1S/C17H25N3O3S/c1-4-6-7-10-18-17(21)14-8-9-15-16(12-14)24(22,23)19-13(3)20(15)11-5-2/h8-9,12H,4-7,10-11H2,1-3H3,(H,18,21)
InChIKeyKRBYWROATIZJJR-UHFFFAOYSA-N
XLogP2.94
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,3-dimethyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100770768
3-methyl-N-(2-methylpropyl)-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 22587493
N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100770757
4-butyl-3-methyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100801775
(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 22587531
N-hexyl-3,4-dimethylbenzamide
CID 4523484
3,4-diamino-N-dodecylbenzamide
CID 22411166
4-amino-3-methyl-N-octylbenzamide
CID 115565914
N-butyl-1-methyl-2,3-dihydroindole-5-carboxamide
CID 110485487
N-hexyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 8886288
3-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100771080
N-pentylnaphthalene-2-carboxamide
CID 91722098

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,1-dioxo-N-pentyl-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide?
The IUPAC name of 3-methyl-1,1-dioxo-N-pentyl-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide (CID 100770851) is 3-methyl-1,1-dioxo-N-pentyl-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide.
What is the SMILES notation for 3-methyl-1,1-dioxo-N-pentyl-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide?
The canonical SMILES for 3-methyl-1,1-dioxo-N-pentyl-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide is CCCCCNC(=O)c1ccc2c(c1)S(=O)(=O)N=C(C)N2CCC.
What is the InChIKey of 3-methyl-1,1-dioxo-N-pentyl-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide?
The InChIKey is KRBYWROATIZJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-4-6-7-10-18-17(21)14-8-9-15-16(12-14)24(22,23)19-13(3)20(15)11-5-2/h8-9,12H,4-7,10-11H2,1-3H3,(H,18,21).
What are the key properties of 3-methyl-1,1-dioxo-N-pentyl-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide?
3-methyl-1,1-dioxo-N-pentyl-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide has a molecular weight of 351.47 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,1-dioxo-N-pentyl-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide is sourced from PubChem (CID 100770851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).