4-(2,6-dimethyl-3-nitro-4-pyridinyl)-1,4-thiazinane 1,1-dioxide;hydrochloride

C11H16ClN3O4S — CID 20569595

IUPAC4-(2,6-dimethyl-3-nitro-4-pyridinyl)-1,4-thiazinane 1,1-dioxide;hydrochloride
SMILESCc1cc(N2CCS(=O)(=O)CC2)c([N+](=O)[O-])c(C)n1.Cl
InChIInChI=1S/C11H15N3O4S.ClH/c1-8-7-10(11(14(15)16)9(2)12-8)13-3-5-19(17,18)6-4-13;/h7H,3-6H2,1-2H3;1H
InChIKeyNBEHEJFQEAKYBI-UHFFFAOYSA-N
MW321.79 g/mol
LogP1.26
Rot. Bonds2

About 4-(2,6-dimethyl-3-nitro-4-pyridinyl)-1,4-thiazinane 1,1-dioxide;hydrochloride

4-(2,6-dimethyl-3-nitro-4-pyridinyl)-1,4-thiazinane 1,1-dioxide;hydrochloride (PubChem CID 20569595) has the molecular formula C11H16ClN3O4S and a molecular weight of 321.79 g/mol. Its IUPAC name is 4-(2,6-dimethyl-3-nitro-4-pyridinyl)-1,4-thiazinane 1,1-dioxide;hydrochloride.

Molecular Properties

Compound Name4-(2,6-dimethyl-3-nitro-4-pyridinyl)-1,4-thiazinane 1,1-dioxide;hydrochloride
PubChem CID20569595
Molecular FormulaC11H16ClN3O4S
Molecular Weight321.79 g/mol
Exact Mass321.06
IUPAC Name4-(2,6-dimethyl-3-nitro-4-pyridinyl)-1,4-thiazinane 1,1-dioxide;hydrochloride
SMILESCc1cc(N2CCS(=O)(=O)CC2)c([N+](=O)[O-])c(C)n1.Cl
InChIInChI=1S/C11H15N3O4S.ClH/c1-8-7-10(11(14(15)16)9(2)12-8)13-3-5-19(17,18)6-4-13;/h7H,3-6H2,1-2H3;1H
InChIKeyNBEHEJFQEAKYBI-UHFFFAOYSA-N
XLogP1.26
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 51.26
H-Bond Donors ≤ 50
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

[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-dimethyl-3-pyridinyl]methanamine
CID 81051404
2,6-dimethyl-4-methylsulfanyl-3-nitropyridine
CID 10512161
2,6-dimethyl-3-nitro-1-oxido-4-piperidin-1-ylpyridin-1-ium
CID 3064980
CID 163587529
CID 163587529
(1S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol
CID 78939765
(1R)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol
CID 63371043
4-(3-bromo-2,6-dimethyl-4-pyridinyl)-1,4-thiazinane 1-oxide;hydrochloride
CID 20569593
4-(2-isocyano-4-nitrophenyl)-1,4-thiazinane 1,1-dioxide
CID 164823081
4-(8-azaspiro[4.5]decan-8-yl)-2,6-dimethylpyridine-3-carboxylic acid
CID 81037183
4-(1,1-dioxo-1,4-thiazepan-4-yl)-6-methylpyrimidin-2-amine
CID 103739613
4-(6-methyl-2-pyridinyl)-1,4-thiazinane 1,1-dioxide
CID 90274730
5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-1,3-benzothiazol-6-amine
CID 43581384

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethyl-3-nitro-4-pyridinyl)-1,4-thiazinane 1,1-dioxide;hydrochloride?
The IUPAC name of 4-(2,6-dimethyl-3-nitro-4-pyridinyl)-1,4-thiazinane 1,1-dioxide;hydrochloride (CID 20569595) is 4-(2,6-dimethyl-3-nitro-4-pyridinyl)-1,4-thiazinane 1,1-dioxide;hydrochloride.
What is the SMILES notation for 4-(2,6-dimethyl-3-nitro-4-pyridinyl)-1,4-thiazinane 1,1-dioxide;hydrochloride?
The canonical SMILES for 4-(2,6-dimethyl-3-nitro-4-pyridinyl)-1,4-thiazinane 1,1-dioxide;hydrochloride is Cc1cc(N2CCS(=O)(=O)CC2)c([N+](=O)[O-])c(C)n1.Cl.
What is the InChIKey of 4-(2,6-dimethyl-3-nitro-4-pyridinyl)-1,4-thiazinane 1,1-dioxide;hydrochloride?
The InChIKey is NBEHEJFQEAKYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S.ClH/c1-8-7-10(11(14(15)16)9(2)12-8)13-3-5-19(17,18)6-4-13;/h7H,3-6H2,1-2H3;1H.
What are the key properties of 4-(2,6-dimethyl-3-nitro-4-pyridinyl)-1,4-thiazinane 1,1-dioxide;hydrochloride?
4-(2,6-dimethyl-3-nitro-4-pyridinyl)-1,4-thiazinane 1,1-dioxide;hydrochloride has a molecular weight of 321.79 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethyl-3-nitro-4-pyridinyl)-1,4-thiazinane 1,1-dioxide;hydrochloride is sourced from PubChem (CID 20569595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).