4-N-(2,2-dimethyloxan-4-yl)-1-N-(2-methylpropyl)benzene-1,4-disulfonamide

C17H28N2O5S2 — CID 3226736

IUPAC4-N-(2,2-dimethyloxan-4-yl)-1-N-(2-methylpropyl)benzene-1,4-disulfonamide
SMILESCC(C)CNS(=O)(=O)c1ccc(S(=O)(=O)NC2CCOC(C)(C)C2)cc1
InChIInChI=1S/C17H28N2O5S2/c1-13(2)12-18-25(20,21)15-5-7-16(8-6-15)26(22,23)19-14-9-10-24-17(3,4)11-14/h5-8,13-14,18-19H,9-12H2,1-4H3
InChIKeyQRJSRLPAMHKOGV-UHFFFAOYSA-N
MW404.55 g/mol
LogP1.86
Rot. Bonds7

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

4-N-(2,2-dimethyloxan-4-yl)-1-N-(2-methylpropyl)benzene-1,4-disulfonamide (PubChem CID 3226736) has the molecular formula C17H28N2O5S2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 4-N-(2,2-dimethyloxan-4-yl)-1-N-(2-methylpropyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-(2,2-dimethyloxan-4-yl)-1-N-(2-methylpropyl)benzene-1,4-disulfonamide
PubChem CID3226736
Molecular FormulaC17H28N2O5S2
Molecular Weight404.55 g/mol
Exact Mass404.14
IUPAC Name4-N-(2,2-dimethyloxan-4-yl)-1-N-(2-methylpropyl)benzene-1,4-disulfonamide
SMILESCC(C)CNS(=O)(=O)c1ccc(S(=O)(=O)NC2CCOC(C)(C)C2)cc1
InChIInChI=1S/C17H28N2O5S2/c1-13(2)12-18-25(20,21)15-5-7-16(8-6-15)26(22,23)19-14-9-10-24-17(3,4)11-14/h5-8,13-14,18-19H,9-12H2,1-4H3
InChIKeyQRJSRLPAMHKOGV-UHFFFAOYSA-N
XLogP1.86
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 51.86
H-Bond Donors ≤ 52
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
N4-(2,2-Dimethyloxan-4-YL)-N1,N1-dimethylbenzene-1,4-disulfonamide
CID 3226739
N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide
CID 3718004
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
2-fluoro-N-(3-methyloxan-4-yl)benzenesulfonamide
CID 113867031

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,2-dimethyloxan-4-yl)-1-N-(2-methylpropyl)benzene-1,4-disulfonamide?
The IUPAC name of 4-N-(2,2-dimethyloxan-4-yl)-1-N-(2-methylpropyl)benzene-1,4-disulfonamide (CID 3226736) is 4-N-(2,2-dimethyloxan-4-yl)-1-N-(2-methylpropyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-(2,2-dimethyloxan-4-yl)-1-N-(2-methylpropyl)benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-(2,2-dimethyloxan-4-yl)-1-N-(2-methylpropyl)benzene-1,4-disulfonamide is CC(C)CNS(=O)(=O)c1ccc(S(=O)(=O)NC2CCOC(C)(C)C2)cc1.
What is the InChIKey of 4-N-(2,2-dimethyloxan-4-yl)-1-N-(2-methylpropyl)benzene-1,4-disulfonamide?
The InChIKey is QRJSRLPAMHKOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O5S2/c1-13(2)12-18-25(20,21)15-5-7-16(8-6-15)26(22,23)19-14-9-10-24-17(3,4)11-14/h5-8,13-14,18-19H,9-12H2,1-4H3.
What are the key properties of 4-N-(2,2-dimethyloxan-4-yl)-1-N-(2-methylpropyl)benzene-1,4-disulfonamide?
4-N-(2,2-dimethyloxan-4-yl)-1-N-(2-methylpropyl)benzene-1,4-disulfonamide has a molecular weight of 404.55 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,2-dimethyloxan-4-yl)-1-N-(2-methylpropyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 3226736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).