(1,1-dioxo-1,4-thiazinan-4-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone

C18H18N2O7S — CID 56518506

IUPAC(1,1-dioxo-1,4-thiazinan-4-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone
SMILESCOc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C18H18N2O7S/c1-26-14-3-5-15(6-4-14)27-17-7-2-13(20(22)23)12-16(17)18(21)19-8-10-28(24,25)11-9-19/h2-7,12H,8-11H2,1H3
InChIKeyIOEWWULUNSUSTB-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.27
Rot. Bonds5

About (1,1-dioxo-1,4-thiazinan-4-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone

(1,1-dioxo-1,4-thiazinan-4-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone (PubChem CID 56518506) has the molecular formula C18H18N2O7S and a molecular weight of 406.42 g/mol. Its IUPAC name is (1,1-dioxo-1,4-thiazinan-4-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone.

Molecular Properties

Compound Name(1,1-dioxo-1,4-thiazinan-4-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone
PubChem CID56518506
Molecular FormulaC18H18N2O7S
Molecular Weight406.42 g/mol
Exact Mass406.08
IUPAC Name(1,1-dioxo-1,4-thiazinan-4-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone
SMILESCOc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C18H18N2O7S/c1-26-14-3-5-15(6-4-14)27-17-7-2-13(20(22)23)12-16(17)18(21)19-8-10-28(24,25)11-9-19/h2-7,12H,8-11H2,1H3
InChIKeyIOEWWULUNSUSTB-UHFFFAOYSA-N
XLogP2.27
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1,1-dioxo-1,4-thiazinan-4-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(1-aminoethyl)piperidin-1-yl]-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone
CID 119520828
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone
CID 55755521
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone
CID 120815106
(2-chloro-5-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43581675
[2-(4-methoxyphenoxy)-5-nitrophenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398826
(4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 80701880
4-hydroxy-1-(2-methoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119250934
1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021647
(4-aminopiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119376661
(2-methoxy-5-nitrophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone
CID 9255492
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
[4-(5-nitro-2-pentoxybenzoyl)piperazin-1-yl]-(5-nitro-2-pentoxyphenyl)methanone
CID 3406813

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone?
The IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone (CID 56518506) is (1,1-dioxo-1,4-thiazinan-4-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone.
What is the SMILES notation for (1,1-dioxo-1,4-thiazinan-4-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone?
The canonical SMILES for (1,1-dioxo-1,4-thiazinan-4-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone is COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)N2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of (1,1-dioxo-1,4-thiazinan-4-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone?
The InChIKey is IOEWWULUNSUSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7S/c1-26-14-3-5-15(6-4-14)27-17-7-2-13(20(22)23)12-16(17)18(21)19-8-10-28(24,25)11-9-19/h2-7,12H,8-11H2,1H3.
What are the key properties of (1,1-dioxo-1,4-thiazinan-4-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone?
(1,1-dioxo-1,4-thiazinan-4-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone has a molecular weight of 406.42 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-1,4-thiazinan-4-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone is sourced from PubChem (CID 56518506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).