(1,1-dioxo-1,4-thiazinan-4-yl)-[2-(methylamino)-3-nitrophenyl]methanone

C12H15N3O5S — CID 115936545

IUPAC(1,1-dioxo-1,4-thiazinan-4-yl)-[2-(methylamino)-3-nitrophenyl]methanone
SMILESCNc1c(C(=O)N2CCS(=O)(=O)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O5S/c1-13-11-9(3-2-4-10(11)15(17)18)12(16)14-5-7-21(19,20)8-6-14/h2-4,13H,5-8H2,1H3
InChIKeyOYBBUVDUBOTOHR-UHFFFAOYSA-N
MW313.33 g/mol
LogP0.51
Rot. Bonds3

About (1,1-dioxo-1,4-thiazinan-4-yl)-[2-(methylamino)-3-nitrophenyl]methanone

(1,1-dioxo-1,4-thiazinan-4-yl)-[2-(methylamino)-3-nitrophenyl]methanone (PubChem CID 115936545) has the molecular formula C12H15N3O5S and a molecular weight of 313.33 g/mol. Its IUPAC name is (1,1-dioxo-1,4-thiazinan-4-yl)-[2-(methylamino)-3-nitrophenyl]methanone.

Molecular Properties

Compound Name(1,1-dioxo-1,4-thiazinan-4-yl)-[2-(methylamino)-3-nitrophenyl]methanone
PubChem CID115936545
Molecular FormulaC12H15N3O5S
Molecular Weight313.33 g/mol
Exact Mass313.07
IUPAC Name(1,1-dioxo-1,4-thiazinan-4-yl)-[2-(methylamino)-3-nitrophenyl]methanone
SMILESCNc1c(C(=O)N2CCS(=O)(=O)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O5S/c1-13-11-9(3-2-4-10(11)15(17)18)12(16)14-5-7-21(19,20)8-6-14/h2-4,13H,5-8H2,1H3
InChIKeyOYBBUVDUBOTOHR-UHFFFAOYSA-N
XLogP0.51
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

azepan-1-yl-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936404
(2-chloro-3-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 115930933
[2-(methylamino)-3-nitrophenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 112580603
[2-(methylamino)-3-nitrophenyl]-(4-methylazepan-1-yl)methanone
CID 115936769
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-(methylamino)-3-nitrophenyl]methanone
CID 104773461
[2-(methylamino)-3-nitrophenyl]-(2-methylmorpholin-4-yl)methanone
CID 115936406
[2-(ethylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 115936385
(3-ethylpiperidin-1-yl)-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936544
(2-hydrazinyl-3-nitrophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 115936951
4-[2-(methylamino)-3-nitrobenzoyl]morpholine-2-carbonitrile
CID 115936878
(2-hydrazinyl-3-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 115937034
(5-chloro-2-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43581677

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[2-(methylamino)-3-nitrophenyl]methanone?
The IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[2-(methylamino)-3-nitrophenyl]methanone (CID 115936545) is (1,1-dioxo-1,4-thiazinan-4-yl)-[2-(methylamino)-3-nitrophenyl]methanone.
What is the SMILES notation for (1,1-dioxo-1,4-thiazinan-4-yl)-[2-(methylamino)-3-nitrophenyl]methanone?
The canonical SMILES for (1,1-dioxo-1,4-thiazinan-4-yl)-[2-(methylamino)-3-nitrophenyl]methanone is CNc1c(C(=O)N2CCS(=O)(=O)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of (1,1-dioxo-1,4-thiazinan-4-yl)-[2-(methylamino)-3-nitrophenyl]methanone?
The InChIKey is OYBBUVDUBOTOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c1-13-11-9(3-2-4-10(11)15(17)18)12(16)14-5-7-21(19,20)8-6-14/h2-4,13H,5-8H2,1H3.
What are the key properties of (1,1-dioxo-1,4-thiazinan-4-yl)-[2-(methylamino)-3-nitrophenyl]methanone?
(1,1-dioxo-1,4-thiazinan-4-yl)-[2-(methylamino)-3-nitrophenyl]methanone has a molecular weight of 313.33 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-1,4-thiazinan-4-yl)-[2-(methylamino)-3-nitrophenyl]methanone is sourced from PubChem (CID 115936545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).