3-(5-bromo-7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propan-1-amine

C12H17BrN2O2S — CID 84646424

IUPAC3-(5-bromo-7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propan-1-amine
SMILESCc1cc(Br)c2c(c1)S(=O)(=O)CC(CCCN)N2
InChIInChI=1S/C12H17BrN2O2S/c1-8-5-10(13)12-11(6-8)18(16,17)7-9(15-12)3-2-4-14/h5-6,9,15H,2-4,7,14H2,1H3
InChIKeyXNHYNRWKLPVYHZ-UHFFFAOYSA-N
MW333.25 g/mol
LogP2.06
Rot. Bonds3

About 3-(5-bromo-7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propan-1-amine

3-(5-bromo-7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propan-1-amine (PubChem CID 84646424) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 3-(5-bromo-7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propan-1-amine.

Molecular Properties

Compound Name3-(5-bromo-7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propan-1-amine
PubChem CID84646424
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name3-(5-bromo-7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propan-1-amine
SMILESCc1cc(Br)c2c(c1)S(=O)(=O)CC(CCCN)N2
InChIInChI=1S/C12H17BrN2O2S/c1-8-5-10(13)12-11(6-8)18(16,17)7-9(15-12)3-2-4-14/h5-6,9,15H,2-4,7,14H2,1H3
InChIKeyXNHYNRWKLPVYHZ-UHFFFAOYSA-N
XLogP2.06
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propan-1-amine?
The IUPAC name of 3-(5-bromo-7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propan-1-amine (CID 84646424) is 3-(5-bromo-7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propan-1-amine.
What is the SMILES notation for 3-(5-bromo-7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propan-1-amine?
The canonical SMILES for 3-(5-bromo-7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propan-1-amine is Cc1cc(Br)c2c(c1)S(=O)(=O)CC(CCCN)N2.
What is the InChIKey of 3-(5-bromo-7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propan-1-amine?
The InChIKey is XNHYNRWKLPVYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-8-5-10(13)12-11(6-8)18(16,17)7-9(15-12)3-2-4-14/h5-6,9,15H,2-4,7,14H2,1H3.
What are the key properties of 3-(5-bromo-7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propan-1-amine?
3-(5-bromo-7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propan-1-amine has a molecular weight of 333.25 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propan-1-amine is sourced from PubChem (CID 84646424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).