5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-2-fluorobenzonitrile

C11H11FN2O4S2 — CID 63262428

IUPAC5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(S(=O)(=O)N2CCS(=O)(=O)CC2)ccc1F
InChIInChI=1S/C11H11FN2O4S2/c12-11-2-1-10(7-9(11)8-13)20(17,18)14-3-5-19(15,16)6-4-14/h1-2,7H,3-6H2
InChIKeyVFGUCRZMKIDHAW-UHFFFAOYSA-N
MW318.35 g/mol
LogP0.12
Rot. Bonds2

About 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-2-fluorobenzonitrile

5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-2-fluorobenzonitrile (PubChem CID 63262428) has the molecular formula C11H11FN2O4S2 and a molecular weight of 318.35 g/mol. Its IUPAC name is 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-2-fluorobenzonitrile
PubChem CID63262428
Molecular FormulaC11H11FN2O4S2
Molecular Weight318.35 g/mol
Exact Mass318.01
IUPAC Name5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(S(=O)(=O)N2CCS(=O)(=O)CC2)ccc1F
InChIInChI=1S/C11H11FN2O4S2/c12-11-2-1-10(7-9(11)8-13)20(17,18)14-3-5-19(15,16)6-4-14/h1-2,7H,3-6H2
InChIKeyVFGUCRZMKIDHAW-UHFFFAOYSA-N
XLogP0.12
TPSA95.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-5-piperazin-1-ylsulfonylbenzonitrile
CID 63287823
5-(4-aminopiperidin-1-yl)sulfonyl-2-fluorobenzonitrile
CID 63288398
1-(3-cyano-4-fluorophenyl)sulfonyl-4-methylpiperidine-4-carbonitrile
CID 103990292
5-(1,4-diazepan-1-ylsulfonyl)-2-fluorobenzonitrile;hydrochloride
CID 119963361
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzonitrile
CID 63239382
5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-fluorobenzonitrile
CID 115683060
2-fluoro-5-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 115667524
5-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonyl-2-fluorobenzonitrile
CID 122281731
5-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile
CID 129369876
5-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]-2-fluorobenzonitrile
CID 120583854
2-(4-methylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzonitrile
CID 99802300
4-(4-bromophenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 22503089

Frequently Asked Questions

What is the IUPAC name of 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-2-fluorobenzonitrile (CID 63262428) is 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-2-fluorobenzonitrile is N#Cc1cc(S(=O)(=O)N2CCS(=O)(=O)CC2)ccc1F.
What is the InChIKey of 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-2-fluorobenzonitrile?
The InChIKey is VFGUCRZMKIDHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O4S2/c12-11-2-1-10(7-9(11)8-13)20(17,18)14-3-5-19(15,16)6-4-14/h1-2,7H,3-6H2.
What are the key properties of 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-2-fluorobenzonitrile?
5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-2-fluorobenzonitrile has a molecular weight of 318.35 g/mol, XLogP of 0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-2-fluorobenzonitrile is sourced from PubChem (CID 63262428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).