N-[3-[(dimethylamino)methoxy]-2-phenylpropyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide

C20H24N4O4S — CID 166880332

IUPACN-[3-[(dimethylamino)methoxy]-2-phenylpropyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide
SMILESCN(C)COCC(CNC(=O)C1=NS(=O)(=O)c2ccccc2N1)c1ccccc1
InChIInChI=1S/C20H24N4O4S/c1-24(2)14-28-13-16(15-8-4-3-5-9-15)12-21-20(25)19-22-17-10-6-7-11-18(17)29(26,27)23-19/h3-11,16H,12-14H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyJBXOEIQPYFARKS-UHFFFAOYSA-N
MW416.50 g/mol
LogP1.63
Rot. Bonds8

About N-[3-[(dimethylamino)methoxy]-2-phenylpropyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide

N-[3-[(dimethylamino)methoxy]-2-phenylpropyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide (PubChem CID 166880332) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[3-[(dimethylamino)methoxy]-2-phenylpropyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(dimethylamino)methoxy]-2-phenylpropyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide
PubChem CID166880332
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC NameN-[3-[(dimethylamino)methoxy]-2-phenylpropyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide
SMILESCN(C)COCC(CNC(=O)C1=NS(=O)(=O)c2ccccc2N1)c1ccccc1
InChIInChI=1S/C20H24N4O4S/c1-24(2)14-28-13-16(15-8-4-3-5-9-15)12-21-20(25)19-22-17-10-6-7-11-18(17)29(26,27)23-19/h3-11,16H,12-14H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyJBXOEIQPYFARKS-UHFFFAOYSA-N
XLogP1.63
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chlorophenyl)methyl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-3-carboxamide
CID 18591533
N-[3-[butyl(ethyl)amino]propyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 50790631
2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[(2R)-2-phenylpropyl]acetamide
CID 51661460
N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 20942033
3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-(2-methylpropyl)propanamide
CID 20921954
1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-methoxy-4-phenylhexan-1-one
CID 163473656
(2R)-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-2-methylpropanoic acid
CID 10968594
3-(2,2-dimethoxyethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213817
(1R)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methylsulfanyl]-1-phenylethanol
CID 94819002
3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]propanamide
CID 45499127
4-amino-N-[3-[(3,4-dichlorophenyl)methoxy]-2-phenylpropyl]benzamide
CID 67196881
3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[2-(4-methylphenyl)ethyl]propanamide
CID 22588521

Frequently Asked Questions

What is the IUPAC name of N-[3-[(dimethylamino)methoxy]-2-phenylpropyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide?
The IUPAC name of N-[3-[(dimethylamino)methoxy]-2-phenylpropyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide (CID 166880332) is N-[3-[(dimethylamino)methoxy]-2-phenylpropyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide.
What is the SMILES notation for N-[3-[(dimethylamino)methoxy]-2-phenylpropyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide?
The canonical SMILES for N-[3-[(dimethylamino)methoxy]-2-phenylpropyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide is CN(C)COCC(CNC(=O)C1=NS(=O)(=O)c2ccccc2N1)c1ccccc1.
What is the InChIKey of N-[3-[(dimethylamino)methoxy]-2-phenylpropyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide?
The InChIKey is JBXOEIQPYFARKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-24(2)14-28-13-16(15-8-4-3-5-9-15)12-21-20(25)19-22-17-10-6-7-11-18(17)29(26,27)23-19/h3-11,16H,12-14H2,1-2H3,(H,21,25)(H,22,23).
What are the key properties of N-[3-[(dimethylamino)methoxy]-2-phenylpropyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide?
N-[3-[(dimethylamino)methoxy]-2-phenylpropyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(dimethylamino)methoxy]-2-phenylpropyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide is sourced from PubChem (CID 166880332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).