4-(2-fluoro-5-methoxy-4-nitrophenyl)-2-methyl-1,4-thiazinane 1,1-dioxide

C12H15FN2O5S — CID 133474527

IUPAC4-(2-fluoro-5-methoxy-4-nitrophenyl)-2-methyl-1,4-thiazinane 1,1-dioxide
SMILESCOc1cc(N2CCS(=O)(=O)C(C)C2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O5S/c1-8-7-14(3-4-21(8,18)19)10-6-12(20-2)11(15(16)17)5-9(10)13/h5-6,8H,3-4,7H2,1-2H3
InChIKeyBFWQRVJPURBWFO-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.37
Rot. Bonds3

About 4-(2-fluoro-5-methoxy-4-nitrophenyl)-2-methyl-1,4-thiazinane 1,1-dioxide

4-(2-fluoro-5-methoxy-4-nitrophenyl)-2-methyl-1,4-thiazinane 1,1-dioxide (PubChem CID 133474527) has the molecular formula C12H15FN2O5S and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-(2-fluoro-5-methoxy-4-nitrophenyl)-2-methyl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-(2-fluoro-5-methoxy-4-nitrophenyl)-2-methyl-1,4-thiazinane 1,1-dioxide
PubChem CID133474527
Molecular FormulaC12H15FN2O5S
Molecular Weight318.33 g/mol
Exact Mass318.07
IUPAC Name4-(2-fluoro-5-methoxy-4-nitrophenyl)-2-methyl-1,4-thiazinane 1,1-dioxide
SMILESCOc1cc(N2CCS(=O)(=O)C(C)C2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O5S/c1-8-7-14(3-4-21(8,18)19)10-6-12(20-2)11(15(16)17)5-9(10)13/h5-6,8H,3-4,7H2,1-2H3
InChIKeyBFWQRVJPURBWFO-UHFFFAOYSA-N
XLogP1.37
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.37
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

1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-methylpiperidin-4-amine
CID 107260510
1-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 107260518
(3R)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-amine
CID 107260557
1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-4-amine
CID 107260420
[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-yl]methanamine
CID 107260440
(3S)-1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-pyrazol-1-ylpiperidine
CID 97332344
5-(2-fluoro-5-methoxy-4-nitrophenyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 107260502
[1-(2-fluoro-5-methoxy-4-nitrophenyl)-5-methylpyrrolidin-3-yl]methanamine
CID 107260534
(2S)-1-(2-ethoxyethyl)-2-ethyl-4-(2-fluoro-5-methoxy-4-nitrophenyl)piperazine
CID 97097716
3-(2-fluoro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane
CID 118639741
1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 107260531
7-(2-fluoro-5-methoxy-4-nitrophenyl)-N,N-dimethyl-7-azaspiro[3.5]nonan-2-amine
CID 177085209

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-5-methoxy-4-nitrophenyl)-2-methyl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-(2-fluoro-5-methoxy-4-nitrophenyl)-2-methyl-1,4-thiazinane 1,1-dioxide (CID 133474527) is 4-(2-fluoro-5-methoxy-4-nitrophenyl)-2-methyl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-(2-fluoro-5-methoxy-4-nitrophenyl)-2-methyl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-(2-fluoro-5-methoxy-4-nitrophenyl)-2-methyl-1,4-thiazinane 1,1-dioxide is COc1cc(N2CCS(=O)(=O)C(C)C2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-fluoro-5-methoxy-4-nitrophenyl)-2-methyl-1,4-thiazinane 1,1-dioxide?
The InChIKey is BFWQRVJPURBWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O5S/c1-8-7-14(3-4-21(8,18)19)10-6-12(20-2)11(15(16)17)5-9(10)13/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 4-(2-fluoro-5-methoxy-4-nitrophenyl)-2-methyl-1,4-thiazinane 1,1-dioxide?
4-(2-fluoro-5-methoxy-4-nitrophenyl)-2-methyl-1,4-thiazinane 1,1-dioxide has a molecular weight of 318.33 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-5-methoxy-4-nitrophenyl)-2-methyl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 133474527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).