4-amino-3-(1,4-dioxan-2-ylmethylamino)-N-methylbenzenesulfonamide

C12H19N3O4S — CID 82898527

IUPAC4-amino-3-(1,4-dioxan-2-ylmethylamino)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N)c(NCC2COCCO2)c1
InChIInChI=1S/C12H19N3O4S/c1-14-20(16,17)10-2-3-11(13)12(6-10)15-7-9-8-18-4-5-19-9/h2-3,6,9,14-15H,4-5,7-8,13H2,1H3
InChIKeyXEVJQXASYBIPRN-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.00
Rot. Bonds5

About 4-amino-3-(1,4-dioxan-2-ylmethylamino)-N-methylbenzenesulfonamide

4-amino-3-(1,4-dioxan-2-ylmethylamino)-N-methylbenzenesulfonamide (PubChem CID 82898527) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-amino-3-(1,4-dioxan-2-ylmethylamino)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-(1,4-dioxan-2-ylmethylamino)-N-methylbenzenesulfonamide
PubChem CID82898527
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name4-amino-3-(1,4-dioxan-2-ylmethylamino)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N)c(NCC2COCCO2)c1
InChIInChI=1S/C12H19N3O4S/c1-14-20(16,17)10-2-3-11(13)12(6-10)15-7-9-8-18-4-5-19-9/h2-3,6,9,14-15H,4-5,7-8,13H2,1H3
InChIKeyXEVJQXASYBIPRN-UHFFFAOYSA-N
XLogP0.00
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-methyl-3-(oxolan-3-ylamino)benzenesulfonamide
CID 82901171
4-amino-3-(1,4-dioxan-2-ylmethylamino)-N,N-dimethylbenzamide
CID 63360796
4-amino-N-methyl-3-(thiolan-3-ylmethylamino)benzenesulfonamide
CID 107294980
4-amino-N-methyl-3-(morpholin-4-ylamino)benzenesulfonamide
CID 83003158
4-amino-N-methyl-3-(2-methylsulfanylethylamino)benzenesulfonamide
CID 82901368
4-amino-N-methyl-3-(3-sulfamoylpropylamino)benzenesulfonamide
CID 82900018
4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine
CID 61024350
3-amino-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 54907983
4-amino-3-(3-methoxypropylamino)-N-methylbenzenesulfonamide
CID 82898084
3-amino-N-(1,4-dioxan-2-ylmethyl)-5-fluoro-4-methylbenzenesulfonamide
CID 116791579
1-N-(1,4-dioxan-2-ylmethyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63598879
4-amino-N-methyl-3-[(2-methylcyclopropyl)amino]benzenesulfonamide
CID 82898673

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(1,4-dioxan-2-ylmethylamino)-N-methylbenzenesulfonamide?
The IUPAC name of 4-amino-3-(1,4-dioxan-2-ylmethylamino)-N-methylbenzenesulfonamide (CID 82898527) is 4-amino-3-(1,4-dioxan-2-ylmethylamino)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-amino-3-(1,4-dioxan-2-ylmethylamino)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-amino-3-(1,4-dioxan-2-ylmethylamino)-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(N)c(NCC2COCCO2)c1.
What is the InChIKey of 4-amino-3-(1,4-dioxan-2-ylmethylamino)-N-methylbenzenesulfonamide?
The InChIKey is XEVJQXASYBIPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-14-20(16,17)10-2-3-11(13)12(6-10)15-7-9-8-18-4-5-19-9/h2-3,6,9,14-15H,4-5,7-8,13H2,1H3.
What are the key properties of 4-amino-3-(1,4-dioxan-2-ylmethylamino)-N-methylbenzenesulfonamide?
4-amino-3-(1,4-dioxan-2-ylmethylamino)-N-methylbenzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 0.00, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(1,4-dioxan-2-ylmethylamino)-N-methylbenzenesulfonamide is sourced from PubChem (CID 82898527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).