3-(3-aminophenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one

C14H20N2O3S — CID 102882275

IUPAC3-(3-aminophenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
SMILESCC1CS(=O)(=O)CCN1C(=O)CCc1cccc(N)c1
InChIInChI=1S/C14H20N2O3S/c1-11-10-20(18,19)8-7-16(11)14(17)6-5-12-3-2-4-13(15)9-12/h2-4,9,11H,5-8,10,15H2,1H3
InChIKeyDBNJMCWYNPHRMW-UHFFFAOYSA-N
MW296.39 g/mol
LogP0.85
Rot. Bonds3

About 3-(3-aminophenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one

3-(3-aminophenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one (PubChem CID 102882275) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-(3-aminophenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-aminophenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
PubChem CID102882275
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name3-(3-aminophenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
SMILESCC1CS(=O)(=O)CCN1C(=O)CCc1cccc(N)c1
InChIInChI=1S/C14H20N2O3S/c1-11-10-20(18,19)8-7-16(11)14(17)6-5-12-3-2-4-13(15)9-12/h2-4,9,11H,5-8,10,15H2,1H3
InChIKeyDBNJMCWYNPHRMW-UHFFFAOYSA-N
XLogP0.85
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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N-(4-(2-(3-(cyclohexylsulfonyl)azetidin-1-yl)-2-oxoethyl)phenyl)acetamide
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N-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]-2-propan-2-ylsulfonylpropanamide
CID 71887011
N-[3-[1-[(1,1-dioxothian-4-yl)methylamino]ethyl]phenyl]acetamide
CID 75441561
US10941160, Example 480
CID 146600167
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CID 28786509
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CID 28786527
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N-(1,1-dioxido-2,3-dihydrothiophen-3-yl)-N-(2-ethylphenyl)cyclohexanecarboxamide
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3-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylsulfonyl]propanamide
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N-butyl-N-ethyl-3-(propylsulfonylamino)benzamide
CID 25348390

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The IUPAC name of 3-(3-aminophenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one (CID 102882275) is 3-(3-aminophenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one.
What is the SMILES notation for 3-(3-aminophenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The canonical SMILES for 3-(3-aminophenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one is CC1CS(=O)(=O)CCN1C(=O)CCc1cccc(N)c1.
What is the InChIKey of 3-(3-aminophenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The InChIKey is DBNJMCWYNPHRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-11-10-20(18,19)8-7-16(11)14(17)6-5-12-3-2-4-13(15)9-12/h2-4,9,11H,5-8,10,15H2,1H3.
What are the key properties of 3-(3-aminophenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
3-(3-aminophenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one has a molecular weight of 296.39 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one is sourced from PubChem (CID 102882275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).