N,N-dimethyl-1,1-dioxo-3-pentylimino-4H-1λ6,2,4-benzothiadiazin-7-amine

C14H22N4O2S — CID 136924411

IUPACN,N-dimethyl-1,1-dioxo-3-pentylimino-4H-1λ6,2,4-benzothiadiazin-7-amine
SMILESCCCCC/N=C1\Nc2ccc(N(C)C)cc2S(=O)(=O)N1
InChIInChI=1S/C14H22N4O2S/c1-4-5-6-9-15-14-16-12-8-7-11(18(2)3)10-13(12)21(19,20)17-14/h7-8,10H,4-6,9H2,1-3H3,(H2,15,16,17)
InChIKeySKSBLIFWBUMXAU-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.00
Rot. Bonds5

About N,N-dimethyl-1,1-dioxo-3-pentylimino-4H-1λ6,2,4-benzothiadiazin-7-amine

N,N-dimethyl-1,1-dioxo-3-pentylimino-4H-1λ6,2,4-benzothiadiazin-7-amine (PubChem CID 136924411) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is N,N-dimethyl-1,1-dioxo-3-pentylimino-4H-1λ6,2,4-benzothiadiazin-7-amine.

Molecular Properties

Compound NameN,N-dimethyl-1,1-dioxo-3-pentylimino-4H-1λ6,2,4-benzothiadiazin-7-amine
PubChem CID136924411
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC NameN,N-dimethyl-1,1-dioxo-3-pentylimino-4H-1λ6,2,4-benzothiadiazin-7-amine
SMILESCCCCC/N=C1\Nc2ccc(N(C)C)cc2S(=O)(=O)N1
InChIInChI=1S/C14H22N4O2S/c1-4-5-6-9-15-14-16-12-8-7-11(18(2)3)10-13(12)21(19,20)17-14/h7-8,10H,4-6,9H2,1-3H3,(H2,15,16,17)
InChIKeySKSBLIFWBUMXAU-UHFFFAOYSA-N
XLogP2.00
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1,1-dioxo-3-pentylimino-4H-1λ6,2,4-benzothiadiazin-7-amine?
The IUPAC name of N,N-dimethyl-1,1-dioxo-3-pentylimino-4H-1λ6,2,4-benzothiadiazin-7-amine (CID 136924411) is N,N-dimethyl-1,1-dioxo-3-pentylimino-4H-1λ6,2,4-benzothiadiazin-7-amine.
What is the SMILES notation for N,N-dimethyl-1,1-dioxo-3-pentylimino-4H-1λ6,2,4-benzothiadiazin-7-amine?
The canonical SMILES for N,N-dimethyl-1,1-dioxo-3-pentylimino-4H-1λ6,2,4-benzothiadiazin-7-amine is CCCCC/N=C1\Nc2ccc(N(C)C)cc2S(=O)(=O)N1.
What is the InChIKey of N,N-dimethyl-1,1-dioxo-3-pentylimino-4H-1λ6,2,4-benzothiadiazin-7-amine?
The InChIKey is SKSBLIFWBUMXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-4-5-6-9-15-14-16-12-8-7-11(18(2)3)10-13(12)21(19,20)17-14/h7-8,10H,4-6,9H2,1-3H3,(H2,15,16,17).
What are the key properties of N,N-dimethyl-1,1-dioxo-3-pentylimino-4H-1λ6,2,4-benzothiadiazin-7-amine?
N,N-dimethyl-1,1-dioxo-3-pentylimino-4H-1λ6,2,4-benzothiadiazin-7-amine has a molecular weight of 310.42 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1,1-dioxo-3-pentylimino-4H-1λ6,2,4-benzothiadiazin-7-amine is sourced from PubChem (CID 136924411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).