N-(1,4-dioxan-2-ylmethyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide

C12H21N3O4S — CID 106016710

IUPACN-(1,4-dioxan-2-ylmethyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide
SMILESCNCc1cc(S(=O)(=O)NCC2COCCO2)cn1C
InChIInChI=1S/C12H21N3O4S/c1-13-6-10-5-12(8-15(10)2)20(16,17)14-7-11-9-18-3-4-19-11/h5,8,11,13-14H,3-4,6-7,9H2,1-2H3
InChIKeyJGBZAVUSBZAXCB-UHFFFAOYSA-N
MW303.38 g/mol
LogP-0.56
Rot. Bonds6

About N-(1,4-dioxan-2-ylmethyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide

N-(1,4-dioxan-2-ylmethyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide (PubChem CID 106016710) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide
PubChem CID106016710
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide
SMILESCNCc1cc(S(=O)(=O)NCC2COCCO2)cn1C
InChIInChI=1S/C12H21N3O4S/c1-13-6-10-5-12(8-15(10)2)20(16,17)14-7-11-9-18-3-4-19-11/h5,8,11,13-14H,3-4,6-7,9H2,1-2H3
InChIKeyJGBZAVUSBZAXCB-UHFFFAOYSA-N
XLogP-0.56
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-5-(methylaminomethyl)-N-(oxan-3-yl)pyrrole-3-sulfonamide
CID 106065320
1-methyl-5-(methylaminomethyl)-N-[(3-methylcyclopentyl)methyl]pyrrole-3-sulfonamide
CID 106089956
N-(1,4-dioxan-2-ylmethyl)-2-(methylaminomethyl)thiophene-3-sulfonamide
CID 106016685
3-amino-N-(1,4-dioxan-2-ylmethyl)-5-fluoro-4-methylbenzenesulfonamide
CID 116791579
1-(2-aminoethyl)-N-(1,4-dioxan-2-ylmethyl)pyrazole-4-sulfonamide
CID 106016589
3-amino-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 54907983
3-amino-N-(1,4-dioxan-2-ylmethyl)-1-methylpyrazole-4-sulfonamide
CID 54908346
N-(1,4-dioxan-2-ylmethyl)-3-(ethylaminomethyl)benzenesulfonamide
CID 106016635
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
N-[(3-methoxyoxolan-3-yl)methyl]-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide
CID 106080492
1-methyl-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide
CID 106063695

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide (CID 106016710) is N-(1,4-dioxan-2-ylmethyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide is CNCc1cc(S(=O)(=O)NCC2COCCO2)cn1C.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide?
The InChIKey is JGBZAVUSBZAXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-13-6-10-5-12(8-15(10)2)20(16,17)14-7-11-9-18-3-4-19-11/h5,8,11,13-14H,3-4,6-7,9H2,1-2H3.
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide?
N-(1,4-dioxan-2-ylmethyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide has a molecular weight of 303.38 g/mol, XLogP of -0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide is sourced from PubChem (CID 106016710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).