4-N,4-N-dimethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide

C13H20N2O5S2 — CID 25040936

IUPAC4-N,4-N-dimethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIInChI=1S/C13H20N2O5S2/c1-15(2)22(18,19)13-7-5-12(6-8-13)21(16,17)14-10-11-4-3-9-20-11/h5-8,11,14H,3-4,9-10H2,1-2H3
InChIKeyZYRCPTXYTORYDX-UHFFFAOYSA-N
MW348.45 g/mol
LogP0.39
Rot. Bonds6

About 4-N,4-N-dimethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide

4-N,4-N-dimethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide (PubChem CID 25040936) has the molecular formula C13H20N2O5S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N,4-N-dimethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
PubChem CID25040936
Molecular FormulaC13H20N2O5S2
Molecular Weight348.45 g/mol
Exact Mass348.08
IUPAC Name4-N,4-N-dimethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIInChI=1S/C13H20N2O5S2/c1-15(2)22(18,19)13-7-5-12(6-8-13)21(16,17)14-10-11-4-3-9-20-11/h5-8,11,14H,3-4,9-10H2,1-2H3
InChIKeyZYRCPTXYTORYDX-UHFFFAOYSA-N
XLogP0.39
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 836688
4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 767831
4-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 2225767
4-acetyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3401907
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2939658
4-(2-methylbutan-2-yl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 25041317
4-butyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 19682480
4-(2-chloroethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43662744
4-(benzenesulfonamido)-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1025633
4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1460149
4-(oxan-4-ylmethylsulfonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 130460889

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide?
The IUPAC name of 4-N,4-N-dimethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide (CID 25040936) is 4-N,4-N-dimethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N,4-N-dimethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 4-N,4-N-dimethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide is CN(C)S(=O)(=O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1.
What is the InChIKey of 4-N,4-N-dimethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide?
The InChIKey is ZYRCPTXYTORYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S2/c1-15(2)22(18,19)13-7-5-12(6-8-13)21(16,17)14-10-11-4-3-9-20-11/h5-8,11,14H,3-4,9-10H2,1-2H3.
What are the key properties of 4-N,4-N-dimethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide?
4-N,4-N-dimethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide has a molecular weight of 348.45 g/mol, XLogP of 0.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 25040936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).