N-[3-[4-methyl-4-(4-methylidenehex-2-enyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C26H27N3O6S2 — CID 91301994

IUPACN-[3-[4-methyl-4-(4-methylidenehex-2-enyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
SMILESC=C(C=CCC1(C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)c2ccccc21)CC
InChIInChI=1S/C26H27N3O6S2/c1-5-16(2)9-8-14-26(3)19-11-7-6-10-18(19)23(30)22(24(26)31)25-27-20-13-12-17(28-36(4,32)33)15-21(20)37(34,35)29-25/h6-13,15,22,28H,2,5,14H2,1,3-4H3,(H,27,29)
InChIKeyVXFFSFGIBVUQII-UHFFFAOYSA-N
MW541.65 g/mol
LogP3.82
Rot. Bonds7

About N-[3-[4-methyl-4-(4-methylidenehex-2-enyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[3-[4-methyl-4-(4-methylidenehex-2-enyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 91301994) has the molecular formula C26H27N3O6S2 and a molecular weight of 541.65 g/mol. Its IUPAC name is N-[3-[4-methyl-4-(4-methylidenehex-2-enyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-methyl-4-(4-methylidenehex-2-enyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
PubChem CID91301994
Molecular FormulaC26H27N3O6S2
Molecular Weight541.65 g/mol
Exact Mass541.13
IUPAC NameN-[3-[4-methyl-4-(4-methylidenehex-2-enyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
SMILESC=C(C=CCC1(C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)c2ccccc21)CC
InChIInChI=1S/C26H27N3O6S2/c1-5-16(2)9-8-14-26(3)19-11-7-6-10-18(19)23(30)22(24(26)31)25-27-20-13-12-17(28-36(4,32)33)15-21(20)37(34,35)29-25/h6-13,15,22,28H,2,5,14H2,1,3-4H3,(H,27,29)
InChIKeyVXFFSFGIBVUQII-UHFFFAOYSA-N
XLogP3.82
TPSA138.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-methyl-4-(4-methylidenehex-2-enyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The IUPAC name of N-[3-[4-methyl-4-(4-methylidenehex-2-enyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 91301994) is N-[3-[4-methyl-4-(4-methylidenehex-2-enyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-methyl-4-(4-methylidenehex-2-enyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The canonical SMILES for N-[3-[4-methyl-4-(4-methylidenehex-2-enyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is C=C(C=CCC1(C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)c2ccccc21)CC.
What is the InChIKey of N-[3-[4-methyl-4-(4-methylidenehex-2-enyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The InChIKey is VXFFSFGIBVUQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6S2/c1-5-16(2)9-8-14-26(3)19-11-7-6-10-18(19)23(30)22(24(26)31)25-27-20-13-12-17(28-36(4,32)33)15-21(20)37(34,35)29-25/h6-13,15,22,28H,2,5,14H2,1,3-4H3,(H,27,29).
What are the key properties of N-[3-[4-methyl-4-(4-methylidenehex-2-enyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
N-[3-[4-methyl-4-(4-methylidenehex-2-enyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 541.65 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-methyl-4-(4-methylidenehex-2-enyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 91301994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).