N-[3-(1,3-dioxan-4-ylmethylamino)propyl]methanesulfonamide

C9H20N2O4S — CID 106336749

IUPACN-[3-(1,3-dioxan-4-ylmethylamino)propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNCC1CCOCO1
InChIInChI=1S/C9H20N2O4S/c1-16(12,13)11-5-2-4-10-7-9-3-6-14-8-15-9/h9-11H,2-8H2,1H3
InChIKeyVSOHAAZGILBMGO-UHFFFAOYSA-N
MW252.34 g/mol
LogP-0.72
Rot. Bonds7

About N-[3-(1,3-dioxan-4-ylmethylamino)propyl]methanesulfonamide

N-[3-(1,3-dioxan-4-ylmethylamino)propyl]methanesulfonamide (PubChem CID 106336749) has the molecular formula C9H20N2O4S and a molecular weight of 252.34 g/mol. Its IUPAC name is N-[3-(1,3-dioxan-4-ylmethylamino)propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-dioxan-4-ylmethylamino)propyl]methanesulfonamide
PubChem CID106336749
Molecular FormulaC9H20N2O4S
Molecular Weight252.34 g/mol
Exact Mass252.11
IUPAC NameN-[3-(1,3-dioxan-4-ylmethylamino)propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNCC1CCOCO1
InChIInChI=1S/C9H20N2O4S/c1-16(12,13)11-5-2-4-10-7-9-3-6-14-8-15-9/h9-11H,2-8H2,1H3
InChIKeyVSOHAAZGILBMGO-UHFFFAOYSA-N
XLogP-0.72
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-dioxan-4-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine
CID 81100973
N-[3-[(5,5-dimethyloxolan-2-yl)methylamino]propyl]methanesulfonamide
CID 114175166
1-cyclopropyl-N-(1,3-dioxan-4-ylmethyl)methanamine
CID 81101660
N-(1,3-dioxan-4-ylmethyl)-2-morpholin-4-ylethanamine
CID 81101551
N-[3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)propyl]methanesulfonamide
CID 106336807
N-(1,3-dioxan-4-ylmethyl)-1-(oxolan-3-yl)methanamine
CID 81102550
N-(1,3-dioxan-4-ylmethyl)-2,2-dimethylbutan-1-amine
CID 103461370
N-[[(4S)-1,3-dioxan-4-yl]methyl]-2-propan-2-yloxyethanesulfonamide
CID 97085411
N-(1,3-dioxan-4-ylmethyl)propan-2-amine
CID 81100823
2-(1,3-dioxan-4-ylmethyl)-1,1-dimethylhydrazine
CID 83015082
N-[2-[(4-methylmorpholin-2-yl)methylamino]ethyl]methanesulfonamide
CID 78950380
1-(1,3-dioxan-4-yl)-N-[(5-ethylthiophen-2-yl)methyl]methanamine
CID 106011037

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dioxan-4-ylmethylamino)propyl]methanesulfonamide?
The IUPAC name of N-[3-(1,3-dioxan-4-ylmethylamino)propyl]methanesulfonamide (CID 106336749) is N-[3-(1,3-dioxan-4-ylmethylamino)propyl]methanesulfonamide.
What is the SMILES notation for N-[3-(1,3-dioxan-4-ylmethylamino)propyl]methanesulfonamide?
The canonical SMILES for N-[3-(1,3-dioxan-4-ylmethylamino)propyl]methanesulfonamide is CS(=O)(=O)NCCCNCC1CCOCO1.
What is the InChIKey of N-[3-(1,3-dioxan-4-ylmethylamino)propyl]methanesulfonamide?
The InChIKey is VSOHAAZGILBMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O4S/c1-16(12,13)11-5-2-4-10-7-9-3-6-14-8-15-9/h9-11H,2-8H2,1H3.
What are the key properties of N-[3-(1,3-dioxan-4-ylmethylamino)propyl]methanesulfonamide?
N-[3-(1,3-dioxan-4-ylmethylamino)propyl]methanesulfonamide has a molecular weight of 252.34 g/mol, XLogP of -0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dioxan-4-ylmethylamino)propyl]methanesulfonamide is sourced from PubChem (CID 106336749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).