3-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide

C21H26N4O5S2 — CID 100771080

IUPAC3-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESCNS(=O)(=O)c1ccc(C)c(NC(=O)c2ccc3c(c2)S(=O)(=O)N=C(C)N3CC(C)C)c1
InChIInChI=1S/C21H26N4O5S2/c1-13(2)12-25-15(4)24-32(29,30)20-10-16(7-9-19(20)25)21(26)23-18-11-17(8-6-14(18)3)31(27,28)22-5/h6-11,13,22H,12H2,1-5H3,(H,23,26)
InChIKeyRDGGBOMXHURSMR-UHFFFAOYSA-N
MW478.60 g/mol
LogP2.74
Rot. Bonds6

About 3-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide

3-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide (PubChem CID 100771080) has the molecular formula C21H26N4O5S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 3-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
PubChem CID100771080
Molecular FormulaC21H26N4O5S2
Molecular Weight478.60 g/mol
Exact Mass478.13
IUPAC Name3-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESCNS(=O)(=O)c1ccc(C)c(NC(=O)c2ccc3c(c2)S(=O)(=O)N=C(C)N3CC(C)C)c1
InChIInChI=1S/C21H26N4O5S2/c1-13(2)12-25-15(4)24-32(29,30)20-10-16(7-9-19(20)25)21(26)23-18-11-17(8-6-14(18)3)31(27,28)22-5/h6-11,13,22H,12H2,1-5H3,(H,23,26)
InChIKeyRDGGBOMXHURSMR-UHFFFAOYSA-N
XLogP2.74
TPSA125.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-N-(4-methylphenyl)-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100771121
4-chloro-N-[2-methyl-5-(methylsulfamoyl)phenyl]-3-[methyl(methylsulfonyl)amino]benzamide
CID 100786432
N-[2-methyl-5-(methylsulfamoyl)phenyl]-2-propan-2-yloxyacetamide
CID 47413216
N-[(2-fluorophenyl)methyl]-N,3-dimethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100770905
(2S)-2-amino-4-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]pentanamide
CID 61155453
2-chloro-N-[2-methyl-5-(methylsulfamoyl)phenyl]propanamide
CID 43695768
3-methyl-1,1-dioxo-N-pentyl-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100770851
(2R)-1-(benzenesulfonyl)-2-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-2,3-dihydroindole-5-carboxamide
CID 100766947
4-(methylamino)-N-[2-methyl-5-(methylsulfamoyl)phenyl]butanamide
CID 60841151
3,4-dichloro-N-(2-methyl-5-methylsulfonylphenyl)benzamide
CID 27990929
3-methyl-1,1-dioxo-4-propyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100801748
N-[3-ethyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl]-4-methoxybenzamide
CID 83281586

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide?
The IUPAC name of 3-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide (CID 100771080) is 3-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide.
What is the SMILES notation for 3-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide?
The canonical SMILES for 3-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide is CNS(=O)(=O)c1ccc(C)c(NC(=O)c2ccc3c(c2)S(=O)(=O)N=C(C)N3CC(C)C)c1.
What is the InChIKey of 3-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide?
The InChIKey is RDGGBOMXHURSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S2/c1-13(2)12-25-15(4)24-32(29,30)20-10-16(7-9-19(20)25)21(26)23-18-11-17(8-6-14(18)3)31(27,28)22-5/h6-11,13,22H,12H2,1-5H3,(H,23,26).
What are the key properties of 3-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide?
3-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide has a molecular weight of 478.60 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide is sourced from PubChem (CID 100771080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).