N-(2-aminophenyl)-4-[(1,1-dioxo-3-sulfanylidene-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzamide

C21H18N4O3S2 — CID 58754982

IUPACN-(2-aminophenyl)-4-[(1,1-dioxo-3-sulfanylidene-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CN2C(=S)NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C21H18N4O3S2/c22-16-5-1-2-6-17(16)23-20(26)15-11-9-14(10-12-15)13-25-18-7-3-4-8-19(18)30(27,28)24-21(25)29/h1-12H,13,22H2,(H,23,26)(H,24,29)
InChIKeyLKWIDUXVIBMYOS-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.10
Rot. Bonds4

About N-(2-aminophenyl)-4-[(1,1-dioxo-3-sulfanylidene-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzamide

N-(2-aminophenyl)-4-[(1,1-dioxo-3-sulfanylidene-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzamide (PubChem CID 58754982) has the molecular formula C21H18N4O3S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[(1,1-dioxo-3-sulfanylidene-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[(1,1-dioxo-3-sulfanylidene-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzamide
PubChem CID58754982
Molecular FormulaC21H18N4O3S2
Molecular Weight438.53 g/mol
Exact Mass438.08
IUPAC NameN-(2-aminophenyl)-4-[(1,1-dioxo-3-sulfanylidene-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CN2C(=S)NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C21H18N4O3S2/c22-16-5-1-2-6-17(16)23-20(26)15-11-9-14(10-12-15)13-25-18-7-3-4-8-19(18)30(27,28)24-21(25)29/h1-12H,13,22H2,(H,23,26)(H,24,29)
InChIKeyLKWIDUXVIBMYOS-UHFFFAOYSA-N
XLogP3.10
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[(1,1-dioxo-3-sulfanylidene-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[(1,1-dioxo-3-sulfanylidene-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzamide (CID 58754982) is N-(2-aminophenyl)-4-[(1,1-dioxo-3-sulfanylidene-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[(1,1-dioxo-3-sulfanylidene-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[(1,1-dioxo-3-sulfanylidene-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CN2C(=S)NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[(1,1-dioxo-3-sulfanylidene-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzamide?
The InChIKey is LKWIDUXVIBMYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S2/c22-16-5-1-2-6-17(16)23-20(26)15-11-9-14(10-12-15)13-25-18-7-3-4-8-19(18)30(27,28)24-21(25)29/h1-12H,13,22H2,(H,23,26)(H,24,29).
What are the key properties of N-(2-aminophenyl)-4-[(1,1-dioxo-3-sulfanylidene-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzamide?
N-(2-aminophenyl)-4-[(1,1-dioxo-3-sulfanylidene-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzamide has a molecular weight of 438.53 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[(1,1-dioxo-3-sulfanylidene-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzamide is sourced from PubChem (CID 58754982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).