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

C19H21N3O4S — CID 69199200

IUPACN-[[3-[(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl]methyl]acetamide
SMILESCC(=O)NCc1cccc(Oc2ccc3c(c2)S(=O)(=O)NC2CCCN32)c1
InChIInChI=1S/C19H21N3O4S/c1-13(23)20-12-14-4-2-5-15(10-14)26-16-7-8-17-18(11-16)27(24,25)21-19-6-3-9-22(17)19/h2,4-5,7-8,10-11,19,21H,3,6,9,12H2,1H3,(H,20,23)
InChIKeySFDTYLLCKFNHNH-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.33
Rot. Bonds4

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

N-[[3-[(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl]methyl]acetamide (PubChem CID 69199200) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is N-[[3-[(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl]methyl]acetamide
PubChem CID69199200
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC NameN-[[3-[(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl]methyl]acetamide
SMILESCC(=O)NCc1cccc(Oc2ccc3c(c2)S(=O)(=O)NC2CCCN32)c1
InChIInChI=1S/C19H21N3O4S/c1-13(23)20-12-14-4-2-5-15(10-14)26-16-7-8-17-18(11-16)27(24,25)21-19-6-3-9-22(17)19/h2,4-5,7-8,10-11,19,21H,3,6,9,12H2,1H3,(H,20,23)
InChIKeySFDTYLLCKFNHNH-UHFFFAOYSA-N
XLogP2.33
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

7-[3-(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decan-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide;hydrochloride
CID 69197873
1-[(3-methoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 61029424
N-[(3-ethoxyphenyl)methyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide
CID 126810226
2-[3-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]phenoxy]acetic acid
CID 120527385
N-[4-[3-(pyrrolidin-1-ylmethyl)phenoxy]phenyl]acetamide
CID 56716664
N-[(3-methoxyphenyl)methyl]-1-methylpiperidine-4-carboxamide
CID 70985796
1-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61208248
N-[(3-methoxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboxamide
CID 53057818
(3R)-1-cyclopropyl-5-oxo-N-[(3-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 39576791
methyl 3-(acetamidomethyl)benzoate
CID 20717921
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-phenoxyphenyl)methyl]acetamide
CID 39577030
N-[(3-ethoxyphenyl)methyl]-1,1-dioxothiane-2-carboxamide
CID 75455420

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl]methyl]acetamide?
The IUPAC name of N-[[3-[(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl]methyl]acetamide (CID 69199200) is N-[[3-[(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[3-[(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl]methyl]acetamide?
The canonical SMILES for N-[[3-[(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl]methyl]acetamide is CC(=O)NCc1cccc(Oc2ccc3c(c2)S(=O)(=O)NC2CCCN32)c1.
What is the InChIKey of N-[[3-[(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl]methyl]acetamide?
The InChIKey is SFDTYLLCKFNHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-13(23)20-12-14-4-2-5-15(10-14)26-16-7-8-17-18(11-16)27(24,25)21-19-6-3-9-22(17)19/h2,4-5,7-8,10-11,19,21H,3,6,9,12H2,1H3,(H,20,23).
What are the key properties of N-[[3-[(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl]methyl]acetamide?
N-[[3-[(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl]methyl]acetamide has a molecular weight of 387.46 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl]methyl]acetamide is sourced from PubChem (CID 69199200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).