1-N-(2,2-dimethyloxan-4-yl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide

C15H24N2O5S2 — CID 3226739

IUPAC1-N-(2,2-dimethyloxan-4-yl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCOC(C)(C)C2)cc1
InChIInChI=1S/C15H24N2O5S2/c1-15(2)11-12(9-10-22-15)16-23(18,19)13-5-7-14(8-6-13)24(20,21)17(3)4/h5-8,12,16H,9-11H2,1-4H3
InChIKeyMHDMCEWGLDSZSZ-UHFFFAOYSA-N
MW376.50 g/mol
LogP1.17
Rot. Bonds5

About 1-N-(2,2-dimethyloxan-4-yl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide

1-N-(2,2-dimethyloxan-4-yl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide (PubChem CID 3226739) has the molecular formula C15H24N2O5S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 1-N-(2,2-dimethyloxan-4-yl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-(2,2-dimethyloxan-4-yl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide
PubChem CID3226739
Molecular FormulaC15H24N2O5S2
Molecular Weight376.50 g/mol
Exact Mass376.11
IUPAC Name1-N-(2,2-dimethyloxan-4-yl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCOC(C)(C)C2)cc1
InChIInChI=1S/C15H24N2O5S2/c1-15(2)11-12(9-10-22-15)16-23(18,19)13-5-7-14(8-6-13)24(20,21)17(3)4/h5-8,12,16H,9-11H2,1-4H3
InChIKeyMHDMCEWGLDSZSZ-UHFFFAOYSA-N
XLogP1.17
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,2-Dimethyl-tetrahydro-pyran-4-yl)-4-(morpholine-4-sulfonyl)-benzenesulfonamide
CID 648544
N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-methylbenzenesulfonamide
CID 650352
Benzene-1,4-disulfonic acid 1-[(2,2-dimethyl-tetrahydro-pyran-4-yl)-amide] 4-(isobutyl-amide)
CID 3226736
2-fluoro-1-N-(oxan-4-yl)benzene-1,4-disulfonamide
CID 61222421
N-(2,2-diethyloxan-4-yl)-4-fluorobenzenesulfonamide
CID 82764891
N-(2,2-diethyloxan-4-yl)-2-fluorobenzenesulfonamide
CID 82765028
4-[(2-Methyloxan-4-yl)sulfamoyl]benzenesulfonyl fluoride
CID 105751358
3-[(2-Methyloxan-4-yl)sulfamoyl]benzenesulfonyl fluoride
CID 105751362
N-(2,2-dimethyloxan-4-yl)-2-fluorobenzenesulfonamide
CID 113336493
N-(2,2-dimethyloxan-4-yl)-4-fluorobenzenesulfonamide
CID 113336500
4-(Oxan-4-ylsulfamoyl)benzenesulfonyl fluoride
CID 114958181
4-(Oxan-3-ylmethylsulfamoyl)benzenesulfonyl fluoride
CID 114958218

Frequently Asked Questions

What is the IUPAC name of 1-N-(2,2-dimethyloxan-4-yl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
The IUPAC name of 1-N-(2,2-dimethyloxan-4-yl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide (CID 3226739) is 1-N-(2,2-dimethyloxan-4-yl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-(2,2-dimethyloxan-4-yl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
The canonical SMILES for 1-N-(2,2-dimethyloxan-4-yl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide is CN(C)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCOC(C)(C)C2)cc1.
What is the InChIKey of 1-N-(2,2-dimethyloxan-4-yl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
The InChIKey is MHDMCEWGLDSZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O5S2/c1-15(2)11-12(9-10-22-15)16-23(18,19)13-5-7-14(8-6-13)24(20,21)17(3)4/h5-8,12,16H,9-11H2,1-4H3.
What are the key properties of 1-N-(2,2-dimethyloxan-4-yl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
1-N-(2,2-dimethyloxan-4-yl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide has a molecular weight of 376.50 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2,2-dimethyloxan-4-yl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide is sourced from PubChem (CID 3226739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).