1-(7-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-2-amine

C11H15FN2O2S — CID 84637028

IUPAC1-(7-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-2-amine
SMILESCC(N)CN1CCS(=O)(=O)c2cc(F)ccc21
InChIInChI=1S/C11H15FN2O2S/c1-8(13)7-14-4-5-17(15,16)11-6-9(12)2-3-10(11)14/h2-3,6,8H,4-5,7,13H2,1H3
InChIKeyKTCBSMFJCVMDHF-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.77
Rot. Bonds2

About 1-(7-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-2-amine

1-(7-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-2-amine (PubChem CID 84637028) has the molecular formula C11H15FN2O2S and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-(7-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-2-amine.

Molecular Properties

Compound Name1-(7-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-2-amine
PubChem CID84637028
Molecular FormulaC11H15FN2O2S
Molecular Weight258.32 g/mol
Exact Mass258.08
IUPAC Name1-(7-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-2-amine
SMILESCC(N)CN1CCS(=O)(=O)c2cc(F)ccc21
InChIInChI=1S/C11H15FN2O2S/c1-8(13)7-14-4-5-17(15,16)11-6-9(12)2-3-10(11)14/h2-3,6,8H,4-5,7,13H2,1H3
InChIKeyKTCBSMFJCVMDHF-UHFFFAOYSA-N
XLogP0.77
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(7-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-2-amine with MolForge

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Related Compounds

1-(5-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-2-amine
CID 84637041
2-(6-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine
CID 84637053
7-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carboxylic acid
CID 84637578
2-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine
CID 84640937
4-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one
CID 120563413
(2S)-2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)propan-1-one
CID 103796136
2-[2-(aminomethyl)-4-methylpiperazin-1-yl]-5-fluorobenzamide
CID 80506422
methyl 3-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylpropanoate
CID 103497970
(3R)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-2-one
CID 146175141
(1R)-1-[5-fluoro-2-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanamine
CID 63368809
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]-N-ethylethanamine
CID 43581580
1-(5-fluoro-2-pyrrolidin-1-ylphenyl)ethanamine
CID 43188715

Frequently Asked Questions

What is the IUPAC name of 1-(7-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-2-amine?
The IUPAC name of 1-(7-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-2-amine (CID 84637028) is 1-(7-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-2-amine.
What is the SMILES notation for 1-(7-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-2-amine?
The canonical SMILES for 1-(7-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-2-amine is CC(N)CN1CCS(=O)(=O)c2cc(F)ccc21.
What is the InChIKey of 1-(7-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-2-amine?
The InChIKey is KTCBSMFJCVMDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O2S/c1-8(13)7-14-4-5-17(15,16)11-6-9(12)2-3-10(11)14/h2-3,6,8H,4-5,7,13H2,1H3.
What are the key properties of 1-(7-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-2-amine?
1-(7-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-2-amine has a molecular weight of 258.32 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-2-amine is sourced from PubChem (CID 84637028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).