4-[[(2,2-dimethyl-1,3-dioxan-5-yl)amino]methyl]benzenesulfonamide

C13H20N2O4S — CID 106658015

IUPAC4-[[(2,2-dimethyl-1,3-dioxan-5-yl)amino]methyl]benzenesulfonamide
SMILESCC1(C)OCC(NCc2ccc(S(N)(=O)=O)cc2)CO1
InChIInChI=1S/C13H20N2O4S/c1-13(2)18-8-11(9-19-13)15-7-10-3-5-12(6-4-10)20(14,16)17/h3-6,11,15H,7-9H2,1-2H3,(H2,14,16,17)
InChIKeyIVPRJIPRCVWDEL-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.58
Rot. Bonds4

About 4-[[(2,2-dimethyl-1,3-dioxan-5-yl)amino]methyl]benzenesulfonamide

4-[[(2,2-dimethyl-1,3-dioxan-5-yl)amino]methyl]benzenesulfonamide (PubChem CID 106658015) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-[[(2,2-dimethyl-1,3-dioxan-5-yl)amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(2,2-dimethyl-1,3-dioxan-5-yl)amino]methyl]benzenesulfonamide
PubChem CID106658015
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name4-[[(2,2-dimethyl-1,3-dioxan-5-yl)amino]methyl]benzenesulfonamide
SMILESCC1(C)OCC(NCc2ccc(S(N)(=O)=O)cc2)CO1
InChIInChI=1S/C13H20N2O4S/c1-13(2)18-8-11(9-19-13)15-7-10-3-5-12(6-4-10)20(14,16)17/h3-6,11,15H,7-9H2,1-2H3,(H2,14,16,17)
InChIKeyIVPRJIPRCVWDEL-UHFFFAOYSA-N
XLogP0.58
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2,2-dimethyl-1,3-dioxan-5-yl)amino]methyl]-N-methylbenzamide
CID 104588896
4-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]benzenesulfonamide
CID 112633164
4-[[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methyl]benzenesulfonamide
CID 72848257
N-[(4-ethylsulfonylphenyl)methyl]cyclopropanamine
CID 71015787
4-[[[(3R)-1-methyl-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide
CID 742569
1-N-[(4-methylsulfonylphenyl)methyl]cyclobutane-1,3-diamine
CID 80560489
(3R)-2,2-dimethyl-5-oxo-N-[(4-sulfamoylphenyl)methyl]oxolane-3-carboxamide
CID 97489455
2,2-dimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-dioxan-5-amine
CID 106658722
1-ethyl-3-[(4-sulfamoylphenyl)methyl]urea
CID 24685233
4-[[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]amino]methyl]benzenesulfonamide
CID 72899174
3-N-[(4-methylsulfonylphenyl)methyl]cyclopentane-1,3-diamine
CID 79461145
N-cyclopropyl-4-[(cyclopropylamino)methyl]benzenesulfonamide
CID 60822263

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,2-dimethyl-1,3-dioxan-5-yl)amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[(2,2-dimethyl-1,3-dioxan-5-yl)amino]methyl]benzenesulfonamide (CID 106658015) is 4-[[(2,2-dimethyl-1,3-dioxan-5-yl)amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[(2,2-dimethyl-1,3-dioxan-5-yl)amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[(2,2-dimethyl-1,3-dioxan-5-yl)amino]methyl]benzenesulfonamide is CC1(C)OCC(NCc2ccc(S(N)(=O)=O)cc2)CO1.
What is the InChIKey of 4-[[(2,2-dimethyl-1,3-dioxan-5-yl)amino]methyl]benzenesulfonamide?
The InChIKey is IVPRJIPRCVWDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-13(2)18-8-11(9-19-13)15-7-10-3-5-12(6-4-10)20(14,16)17/h3-6,11,15H,7-9H2,1-2H3,(H2,14,16,17).
What are the key properties of 4-[[(2,2-dimethyl-1,3-dioxan-5-yl)amino]methyl]benzenesulfonamide?
4-[[(2,2-dimethyl-1,3-dioxan-5-yl)amino]methyl]benzenesulfonamide has a molecular weight of 300.38 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,2-dimethyl-1,3-dioxan-5-yl)amino]methyl]benzenesulfonamide is sourced from PubChem (CID 106658015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).