N-(1,4-dioxan-2-ylmethyl)-3-(ethylaminomethyl)benzenesulfonamide

C14H22N2O4S — CID 106016635

IUPACN-(1,4-dioxan-2-ylmethyl)-3-(ethylaminomethyl)benzenesulfonamide
SMILESCCNCc1cccc(S(=O)(=O)NCC2COCCO2)c1
InChIInChI=1S/C14H22N2O4S/c1-2-15-9-12-4-3-5-14(8-12)21(17,18)16-10-13-11-19-6-7-20-13/h3-5,8,13,15-16H,2,6-7,9-11H2,1H3
InChIKeyGTGNWIDLWWITRK-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.49
Rot. Bonds7

About N-(1,4-dioxan-2-ylmethyl)-3-(ethylaminomethyl)benzenesulfonamide

N-(1,4-dioxan-2-ylmethyl)-3-(ethylaminomethyl)benzenesulfonamide (PubChem CID 106016635) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-3-(ethylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-3-(ethylaminomethyl)benzenesulfonamide
PubChem CID106016635
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-3-(ethylaminomethyl)benzenesulfonamide
SMILESCCNCc1cccc(S(=O)(=O)NCC2COCCO2)c1
InChIInChI=1S/C14H22N2O4S/c1-2-15-9-12-4-3-5-14(8-12)21(17,18)16-10-13-11-19-6-7-20-13/h3-5,8,13,15-16H,2,6-7,9-11H2,1H3
InChIKeyGTGNWIDLWWITRK-UHFFFAOYSA-N
XLogP0.49
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 54907983
N-(1,4-dioxan-2-ylmethyl)-2-(ethylaminomethyl)benzenesulfonamide
CID 106016670
2-bromo-N-(1,4-dioxan-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide
CID 106016690
3-(ethylaminomethyl)-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 106071571
N-(1,4-dioxan-2-ylmethyl)-4-(propylamino)benzenesulfonamide
CID 62146549
4-bromo-N-(1,4-dioxan-2-ylmethyl)-3-fluorobenzenesulfonamide
CID 103697427
N-[(3-chlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 60961630
N-(1,4-dioxan-2-ylmethyl)-2-(propylamino)pyridine-4-sulfonamide
CID 62147420
N-(1,4-dioxan-2-ylmethyl)ethanesulfonamide
CID 61063379
N-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(furan-3-ylmethylsulfamoyl)benzamide
CID 97193975
N-(1,4-dioxan-2-ylmethyl)-5-(hydroxymethyl)thiophene-3-sulfonamide
CID 114134433
4-cyclohexyl-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzenesulfonamide
CID 94606731

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-3-(ethylaminomethyl)benzenesulfonamide?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-3-(ethylaminomethyl)benzenesulfonamide (CID 106016635) is N-(1,4-dioxan-2-ylmethyl)-3-(ethylaminomethyl)benzenesulfonamide.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-3-(ethylaminomethyl)benzenesulfonamide?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-3-(ethylaminomethyl)benzenesulfonamide is CCNCc1cccc(S(=O)(=O)NCC2COCCO2)c1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-3-(ethylaminomethyl)benzenesulfonamide?
The InChIKey is GTGNWIDLWWITRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-2-15-9-12-4-3-5-14(8-12)21(17,18)16-10-13-11-19-6-7-20-13/h3-5,8,13,15-16H,2,6-7,9-11H2,1H3.
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-3-(ethylaminomethyl)benzenesulfonamide?
N-(1,4-dioxan-2-ylmethyl)-3-(ethylaminomethyl)benzenesulfonamide has a molecular weight of 314.41 g/mol, XLogP of 0.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-3-(ethylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106016635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).