3-bromo-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]aniline

C12H17BrN2O2S — CID 62559315

IUPAC3-bromo-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]aniline
SMILESO=S1(=O)CCN(CCNc2cccc(Br)c2)CC1
InChIInChI=1S/C12H17BrN2O2S/c13-11-2-1-3-12(10-11)14-4-5-15-6-8-18(16,17)9-7-15/h1-3,10,14H,4-9H2
InChIKeyPWDXJXVBDLRDLH-UHFFFAOYSA-N
MW333.25 g/mol
LogP1.59
Rot. Bonds4

About 3-bromo-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]aniline

3-bromo-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]aniline (PubChem CID 62559315) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 3-bromo-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]aniline
PubChem CID62559315
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name3-bromo-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]aniline
SMILESO=S1(=O)CCN(CCNc2cccc(Br)c2)CC1
InChIInChI=1S/C12H17BrN2O2S/c13-11-2-1-3-12(10-11)14-4-5-15-6-8-18(16,17)9-7-15/h1-3,10,14H,4-9H2
InChIKeyPWDXJXVBDLRDLH-UHFFFAOYSA-N
XLogP1.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]aniline?
The IUPAC name of 3-bromo-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]aniline (CID 62559315) is 3-bromo-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]aniline.
What is the SMILES notation for 3-bromo-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]aniline?
The canonical SMILES for 3-bromo-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]aniline is O=S1(=O)CCN(CCNc2cccc(Br)c2)CC1.
What is the InChIKey of 3-bromo-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]aniline?
The InChIKey is PWDXJXVBDLRDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c13-11-2-1-3-12(10-11)14-4-5-15-6-8-18(16,17)9-7-15/h1-3,10,14H,4-9H2.
What are the key properties of 3-bromo-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]aniline?
3-bromo-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]aniline has a molecular weight of 333.25 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]aniline is sourced from PubChem (CID 62559315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).