1-[4-(aminomethyl)phenyl]-N-(1,4-dioxan-2-ylmethyl)methanesulfonamide

C13H20N2O4S — CID 61023167

IUPAC1-[4-(aminomethyl)phenyl]-N-(1,4-dioxan-2-ylmethyl)methanesulfonamide
SMILESNCc1ccc(CS(=O)(=O)NCC2COCCO2)cc1
InChIInChI=1S/C13H20N2O4S/c14-7-11-1-3-12(4-2-11)10-20(16,17)15-8-13-9-18-5-6-19-13/h1-4,13,15H,5-10,14H2
InChIKeyNGTJYRONBPLEDC-UHFFFAOYSA-N
MW300.38 g/mol
LogP-0.02
Rot. Bonds6

About 1-[4-(aminomethyl)phenyl]-N-(1,4-dioxan-2-ylmethyl)methanesulfonamide

1-[4-(aminomethyl)phenyl]-N-(1,4-dioxan-2-ylmethyl)methanesulfonamide (PubChem CID 61023167) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenyl]-N-(1,4-dioxan-2-ylmethyl)methanesulfonamide.

Molecular Properties

Compound Name1-[4-(aminomethyl)phenyl]-N-(1,4-dioxan-2-ylmethyl)methanesulfonamide
PubChem CID61023167
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name1-[4-(aminomethyl)phenyl]-N-(1,4-dioxan-2-ylmethyl)methanesulfonamide
SMILESNCc1ccc(CS(=O)(=O)NCC2COCCO2)cc1
InChIInChI=1S/C13H20N2O4S/c14-7-11-1-3-12(4-2-11)10-20(16,17)15-8-13-9-18-5-6-19-13/h1-4,13,15H,5-10,14H2
InChIKeyNGTJYRONBPLEDC-UHFFFAOYSA-N
XLogP-0.02
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,4-dioxan-2-ylmethylsulfamoylmethyl)benzenecarbothioamide
CID 61023841
N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-1,4-dioxan-2-yl]methanesulfonamide
CID 125443221
1-[4-(aminomethyl)phenyl]-N-(oxan-4-ylmethyl)methanesulfonamide
CID 63713652
N-(1,4-dioxan-2-ylmethyl)ethanesulfonamide
CID 61063379
4-(aminomethyl)-N-(1,4-dioxan-2-ylmethyl)benzamide;hydrochloride
CID 119295756
3-amino-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 54907983
5-(1,4-dioxan-2-ylmethylsulfamoyl)furan-2-carboxylic acid
CID 54907359
1-[4-(aminomethyl)phenyl]-N-(cyclohexylmethyl)methanesulfonamide
CID 43371562
1-(4-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]methanesulfonamide
CID 27210861
1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]methanesulfonamide
CID 30842118
N-(1,4-dioxan-2-ylmethyl)-3-(ethylaminomethyl)benzenesulfonamide
CID 106016635
5-amino-N-(1,4-dioxan-2-ylmethyl)-2,3-dimethylbenzenesulfonamide
CID 61024883

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)phenyl]-N-(1,4-dioxan-2-ylmethyl)methanesulfonamide?
The IUPAC name of 1-[4-(aminomethyl)phenyl]-N-(1,4-dioxan-2-ylmethyl)methanesulfonamide (CID 61023167) is 1-[4-(aminomethyl)phenyl]-N-(1,4-dioxan-2-ylmethyl)methanesulfonamide.
What is the SMILES notation for 1-[4-(aminomethyl)phenyl]-N-(1,4-dioxan-2-ylmethyl)methanesulfonamide?
The canonical SMILES for 1-[4-(aminomethyl)phenyl]-N-(1,4-dioxan-2-ylmethyl)methanesulfonamide is NCc1ccc(CS(=O)(=O)NCC2COCCO2)cc1.
What is the InChIKey of 1-[4-(aminomethyl)phenyl]-N-(1,4-dioxan-2-ylmethyl)methanesulfonamide?
The InChIKey is NGTJYRONBPLEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c14-7-11-1-3-12(4-2-11)10-20(16,17)15-8-13-9-18-5-6-19-13/h1-4,13,15H,5-10,14H2.
What are the key properties of 1-[4-(aminomethyl)phenyl]-N-(1,4-dioxan-2-ylmethyl)methanesulfonamide?
1-[4-(aminomethyl)phenyl]-N-(1,4-dioxan-2-ylmethyl)methanesulfonamide has a molecular weight of 300.38 g/mol, XLogP of -0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)phenyl]-N-(1,4-dioxan-2-ylmethyl)methanesulfonamide is sourced from PubChem (CID 61023167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).