N-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]propan-1-amine

C18H23N3O2S — CID 25029789

IUPACN-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]propan-1-amine
SMILESCNCCCN1Cc2ccccc2N(c2ccc(C)cc2)S1(=O)=O
InChIInChI=1S/C18H23N3O2S/c1-15-8-10-17(11-9-15)21-18-7-4-3-6-16(18)14-20(24(21,22)23)13-5-12-19-2/h3-4,6-11,19H,5,12-14H2,1-2H3
InChIKeyVXBYAINQGAYGQT-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.80
Rot. Bonds5

About N-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]propan-1-amine

N-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]propan-1-amine (PubChem CID 25029789) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is N-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]propan-1-amine
PubChem CID25029789
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC NameN-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]propan-1-amine
SMILESCNCCCN1Cc2ccccc2N(c2ccc(C)cc2)S1(=O)=O
InChIInChI=1S/C18H23N3O2S/c1-15-8-10-17(11-9-15)21-18-7-4-3-6-16(18)14-20(24(21,22)23)13-5-12-19-2/h3-4,6-11,19H,5,12-14H2,1-2H3
InChIKeyVXBYAINQGAYGQT-UHFFFAOYSA-N
XLogP2.80
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]propan-1-amine?
The IUPAC name of N-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]propan-1-amine (CID 25029789) is N-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]propan-1-amine.
What is the SMILES notation for N-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]propan-1-amine?
The canonical SMILES for N-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]propan-1-amine is CNCCCN1Cc2ccccc2N(c2ccc(C)cc2)S1(=O)=O.
What is the InChIKey of N-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]propan-1-amine?
The InChIKey is VXBYAINQGAYGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-15-8-10-17(11-9-15)21-18-7-4-3-6-16(18)14-20(24(21,22)23)13-5-12-19-2/h3-4,6-11,19H,5,12-14H2,1-2H3.
What are the key properties of N-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]propan-1-amine?
N-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]propan-1-amine has a molecular weight of 345.47 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]propan-1-amine is sourced from PubChem (CID 25029789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).