1-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]ethanamine

C13H20N2O4S2 — CID 102884344

IUPAC1-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]ethanamine
SMILESCC(N)c1ccc(S(=O)(=O)N2CCS(=O)(=O)CC2C)cc1
InChIInChI=1S/C13H20N2O4S2/c1-10-9-20(16,17)8-7-15(10)21(18,19)13-5-3-12(4-6-13)11(2)14/h3-6,10-11H,7-9,14H2,1-2H3
InChIKeyXHEFWGHCSHHUBE-UHFFFAOYSA-N
MW332.45 g/mol
LogP0.51
Rot. Bonds3

About 1-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]ethanamine

1-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]ethanamine (PubChem CID 102884344) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]ethanamine
PubChem CID102884344
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC Name1-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]ethanamine
SMILESCC(N)c1ccc(S(=O)(=O)N2CCS(=O)(=O)CC2C)cc1
InChIInChI=1S/C13H20N2O4S2/c1-10-9-20(16,17)8-7-15(10)21(18,19)13-5-3-12(4-6-13)11(2)14/h3-6,10-11H,7-9,14H2,1-2H3
InChIKeyXHEFWGHCSHHUBE-UHFFFAOYSA-N
XLogP0.51
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]ethanamine?
The IUPAC name of 1-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]ethanamine (CID 102884344) is 1-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]ethanamine.
What is the SMILES notation for 1-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]ethanamine?
The canonical SMILES for 1-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]ethanamine is CC(N)c1ccc(S(=O)(=O)N2CCS(=O)(=O)CC2C)cc1.
What is the InChIKey of 1-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]ethanamine?
The InChIKey is XHEFWGHCSHHUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-10-9-20(16,17)8-7-15(10)21(18,19)13-5-3-12(4-6-13)11(2)14/h3-6,10-11H,7-9,14H2,1-2H3.
What are the key properties of 1-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]ethanamine?
1-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]ethanamine has a molecular weight of 332.45 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]ethanamine is sourced from PubChem (CID 102884344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).