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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Related Compounds

N-(1,4-dioxan-2-ylmethyl)-2-methylsulfonylethanamine
CID 61023583
(2S)-2-amino-N-[2-(1,4-dioxan-2-ylmethylamino)-2-oxoethyl]-3-methylbutanamide
CID 82961450
2-amino-N-ethyl-4-methylsulfonylbutanamide
CID 24697380
2-amino-N-(1,4-dioxan-2-ylmethyl)-2-methylpropanamide
CID 61266429
N-(1,4-dioxan-2-ylmethyl)-2-hydrazinyl-2-oxoacetamide
CID 61023976
2-amino-3-(1,4-dioxan-2-ylmethylamino)propanamide
CID 103242220
2-amino-N-[(1-hydroxycyclopentyl)methyl]-4-methylsulfonylbutanamide
CID 65106258
3-amino-N-(1,4-dioxan-2-ylmethyl)-3-methylbutanamide
CID 64676747
2-amino-N-(2-methyl-2-morpholin-4-ylpropyl)-4-methylsulfonylbutanamide
CID 61248281
2-amino-N-butyl-4-methylsulfonylbutanamide
CID 24690618
[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methyl 4-amino-5-oxo-5-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)pentanoate
CID 177429980
4-(2-amino-4-methylsulfonylbutanoyl)-N-ethylmorpholine-3-carboxamide
CID 83097232

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).