2-amino-N-(1,4-dioxan-2-ylmethyl)-4-methylsulfonylbutanamide

C10H20N2O5S — CID 54907981

IUPAC2-amino-N-(1,4-dioxan-2-ylmethyl)-4-methylsulfonylbutanamide
SMILESCS(=O)(=O)CCC(N)C(=O)NCC1COCCO1
InChIInChI=1S/C10H20N2O5S/c1-18(14,15)5-2-9(11)10(13)12-6-8-7-16-3-4-17-8/h8-9H,2-7,11H2,1H3,(H,12,13)
InChIKeyRONVXJTZSHAULS-UHFFFAOYSA-N
MW280.35 g/mol
LogP-1.72
Rot. Bonds6

About 2-amino-N-(1,4-dioxan-2-ylmethyl)-4-methylsulfonylbutanamide

2-amino-N-(1,4-dioxan-2-ylmethyl)-4-methylsulfonylbutanamide (PubChem CID 54907981) has the molecular formula C10H20N2O5S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-amino-N-(1,4-dioxan-2-ylmethyl)-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-amino-N-(1,4-dioxan-2-ylmethyl)-4-methylsulfonylbutanamide
PubChem CID54907981
Molecular FormulaC10H20N2O5S
Molecular Weight280.35 g/mol
Exact Mass280.11
IUPAC Name2-amino-N-(1,4-dioxan-2-ylmethyl)-4-methylsulfonylbutanamide
SMILESCS(=O)(=O)CCC(N)C(=O)NCC1COCCO1
InChIInChI=1S/C10H20N2O5S/c1-18(14,15)5-2-9(11)10(13)12-6-8-7-16-3-4-17-8/h8-9H,2-7,11H2,1H3,(H,12,13)
InChIKeyRONVXJTZSHAULS-UHFFFAOYSA-N
XLogP-1.72
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 5-1.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1,4-dioxan-2-ylmethyl)-4-methylsulfonylbutanamide?
The IUPAC name of 2-amino-N-(1,4-dioxan-2-ylmethyl)-4-methylsulfonylbutanamide (CID 54907981) is 2-amino-N-(1,4-dioxan-2-ylmethyl)-4-methylsulfonylbutanamide.
What is the SMILES notation for 2-amino-N-(1,4-dioxan-2-ylmethyl)-4-methylsulfonylbutanamide?
The canonical SMILES for 2-amino-N-(1,4-dioxan-2-ylmethyl)-4-methylsulfonylbutanamide is CS(=O)(=O)CCC(N)C(=O)NCC1COCCO1.
What is the InChIKey of 2-amino-N-(1,4-dioxan-2-ylmethyl)-4-methylsulfonylbutanamide?
The InChIKey is RONVXJTZSHAULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O5S/c1-18(14,15)5-2-9(11)10(13)12-6-8-7-16-3-4-17-8/h8-9H,2-7,11H2,1H3,(H,12,13).
What are the key properties of 2-amino-N-(1,4-dioxan-2-ylmethyl)-4-methylsulfonylbutanamide?
2-amino-N-(1,4-dioxan-2-ylmethyl)-4-methylsulfonylbutanamide has a molecular weight of 280.35 g/mol, XLogP of -1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1,4-dioxan-2-ylmethyl)-4-methylsulfonylbutanamide is sourced from PubChem (CID 54907981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).