N-[3-[butyl(ethyl)amino]propyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide

C17H26N4O3S — CID 50790631

IUPACN-[3-[butyl(ethyl)amino]propyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide
SMILESCCCCN(CC)CCCNC(=O)C1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C17H26N4O3S/c1-3-5-12-21(4-2)13-8-11-18-17(22)16-19-14-9-6-7-10-15(14)25(23,24)20-16/h6-7,9-10H,3-5,8,11-13H2,1-2H3,(H,18,22)(H,19,20)
InChIKeyPXOHZRWMINMCPS-UHFFFAOYSA-N
MW366.49 g/mol
LogP1.83
Rot. Bonds9

About N-[3-[butyl(ethyl)amino]propyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide

N-[3-[butyl(ethyl)amino]propyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide (PubChem CID 50790631) has the molecular formula C17H26N4O3S and a molecular weight of 366.49 g/mol. Its IUPAC name is N-[3-[butyl(ethyl)amino]propyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[butyl(ethyl)amino]propyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide
PubChem CID50790631
Molecular FormulaC17H26N4O3S
Molecular Weight366.49 g/mol
Exact Mass366.17
IUPAC NameN-[3-[butyl(ethyl)amino]propyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide
SMILESCCCCN(CC)CCCNC(=O)C1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C17H26N4O3S/c1-3-5-12-21(4-2)13-8-11-18-17(22)16-19-14-9-6-7-10-15(14)25(23,24)20-16/h6-7,9-10H,3-5,8,11-13H2,1-2H3,(H,18,22)(H,19,20)
InChIKeyPXOHZRWMINMCPS-UHFFFAOYSA-N
XLogP1.83
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]propanamide
CID 45499127
N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 20942033
(3R)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]-3-methylbutanamide
CID 92894996
3-pentyl-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 13111638
N-[3-(diethylamino)propyl]-2-(propylamino)benzamide
CID 62165335
N-[3-[butyl(ethyl)amino]propyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861098
1-N,4-N-bis[3-(diethylamino)propyl]benzene-1,4-dicarboxamide
CID 2842708
N-(3-fluorophenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 50790598
N-[3-(dibutylamino)propyl]-4-[4-[3-(dibutylamino)propylcarbamoyl]phenyl]benzamide
CID 139954581
1-N,4-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,4-dicarboxamide
CID 139952705
3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-(2-methylpropyl)propanamide
CID 20921954
N-[3-(diethylamino)propyl]-2-[2-(methylamino)ethyl]benzamide
CID 104547307

Frequently Asked Questions

What is the IUPAC name of N-[3-[butyl(ethyl)amino]propyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide?
The IUPAC name of N-[3-[butyl(ethyl)amino]propyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide (CID 50790631) is N-[3-[butyl(ethyl)amino]propyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide.
What is the SMILES notation for N-[3-[butyl(ethyl)amino]propyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide?
The canonical SMILES for N-[3-[butyl(ethyl)amino]propyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide is CCCCN(CC)CCCNC(=O)C1=NS(=O)(=O)c2ccccc2N1.
What is the InChIKey of N-[3-[butyl(ethyl)amino]propyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide?
The InChIKey is PXOHZRWMINMCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3S/c1-3-5-12-21(4-2)13-8-11-18-17(22)16-19-14-9-6-7-10-15(14)25(23,24)20-16/h6-7,9-10H,3-5,8,11-13H2,1-2H3,(H,18,22)(H,19,20).
What are the key properties of N-[3-[butyl(ethyl)amino]propyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide?
N-[3-[butyl(ethyl)amino]propyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide has a molecular weight of 366.49 g/mol, XLogP of 1.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[butyl(ethyl)amino]propyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide is sourced from PubChem (CID 50790631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).