N-[1-[3-[(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl]-1-fluoroethyl]acetamide

C20H22FN3O4S — CID 69200608

IUPACN-[1-[3-[(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl]-1-fluoroethyl]acetamide
SMILESCC(=O)NC(C)(F)c1cccc(Oc2ccc3c(c2)S(=O)(=O)NC2CCCN32)c1
InChIInChI=1S/C20H22FN3O4S/c1-13(25)22-20(2,21)14-5-3-6-15(11-14)28-16-8-9-17-18(12-16)29(26,27)23-19-7-4-10-24(17)19/h3,5-6,8-9,11-12,19,23H,4,7,10H2,1-2H3,(H,22,25)
InChIKeyTZUIXWBDLKTELV-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.98
Rot. Bonds4

About N-[1-[3-[(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl]-1-fluoroethyl]acetamide

N-[1-[3-[(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl]-1-fluoroethyl]acetamide (PubChem CID 69200608) has the molecular formula C20H22FN3O4S and a molecular weight of 419.48 g/mol. Its IUPAC name is N-[1-[3-[(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl]-1-fluoroethyl]acetamide.

Molecular Properties

Compound NameN-[1-[3-[(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl]-1-fluoroethyl]acetamide
PubChem CID69200608
Molecular FormulaC20H22FN3O4S
Molecular Weight419.48 g/mol
Exact Mass419.13
IUPAC NameN-[1-[3-[(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl]-1-fluoroethyl]acetamide
SMILESCC(=O)NC(C)(F)c1cccc(Oc2ccc3c(c2)S(=O)(=O)NC2CCCN32)c1
InChIInChI=1S/C20H22FN3O4S/c1-13(25)22-20(2,21)14-5-3-6-15(11-14)28-16-8-9-17-18(12-16)29(26,27)23-19-7-4-10-24(17)19/h3,5-6,8-9,11-12,19,23H,4,7,10H2,1-2H3,(H,22,25)
InChIKeyTZUIXWBDLKTELV-UHFFFAOYSA-N
XLogP2.98
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-[3-[(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl]-1-fluoroethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl]-1-fluoroethyl]acetamide?
The IUPAC name of N-[1-[3-[(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl]-1-fluoroethyl]acetamide (CID 69200608) is N-[1-[3-[(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl]-1-fluoroethyl]acetamide.
What is the SMILES notation for N-[1-[3-[(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl]-1-fluoroethyl]acetamide?
The canonical SMILES for N-[1-[3-[(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl]-1-fluoroethyl]acetamide is CC(=O)NC(C)(F)c1cccc(Oc2ccc3c(c2)S(=O)(=O)NC2CCCN32)c1.
What is the InChIKey of N-[1-[3-[(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl]-1-fluoroethyl]acetamide?
The InChIKey is TZUIXWBDLKTELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4S/c1-13(25)22-20(2,21)14-5-3-6-15(11-14)28-16-8-9-17-18(12-16)29(26,27)23-19-7-4-10-24(17)19/h3,5-6,8-9,11-12,19,23H,4,7,10H2,1-2H3,(H,22,25).
What are the key properties of N-[1-[3-[(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl]-1-fluoroethyl]acetamide?
N-[1-[3-[(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl]-1-fluoroethyl]acetamide has a molecular weight of 419.48 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl]-1-fluoroethyl]acetamide is sourced from PubChem (CID 69200608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).