3-N-(2-ethoxy-2-methylpropyl)benzene-1,3-disulfonamide

C12H20N2O5S2 — CID 114943745

IUPAC3-N-(2-ethoxy-2-methylpropyl)benzene-1,3-disulfonamide
SMILESCCOC(C)(C)CNS(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C12H20N2O5S2/c1-4-19-12(2,3)9-14-21(17,18)11-7-5-6-10(8-11)20(13,15)16/h5-8,14H,4,9H2,1-3H3,(H2,13,15,16)
InChIKeyBKZRVNAEVRYVNM-UHFFFAOYSA-N
MW336.44 g/mol
LogP0.43
Rot. Bonds7

About 3-N-(2-ethoxy-2-methylpropyl)benzene-1,3-disulfonamide

3-N-(2-ethoxy-2-methylpropyl)benzene-1,3-disulfonamide (PubChem CID 114943745) has the molecular formula C12H20N2O5S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-N-(2-ethoxy-2-methylpropyl)benzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N-(2-ethoxy-2-methylpropyl)benzene-1,3-disulfonamide
PubChem CID114943745
Molecular FormulaC12H20N2O5S2
Molecular Weight336.44 g/mol
Exact Mass336.08
IUPAC Name3-N-(2-ethoxy-2-methylpropyl)benzene-1,3-disulfonamide
SMILESCCOC(C)(C)CNS(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C12H20N2O5S2/c1-4-19-12(2,3)9-14-21(17,18)11-7-5-6-10(8-11)20(13,15)16/h5-8,14H,4,9H2,1-3H3,(H2,13,15,16)
InChIKeyBKZRVNAEVRYVNM-UHFFFAOYSA-N
XLogP0.43
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-(2-ethoxy-2-methylpropyl)-4-methoxybenzenesulfonamide
CID 114940446
N-(2-ethoxy-2-methylpropyl)-2-hydrazinylpyridine-4-sulfonamide
CID 114943123
3-(aminomethyl)-N-(2-ethoxy-2-methylpropyl)-4-methoxybenzenesulfonamide
CID 106086687
3-N-(3-amino-2,2-difluoropropyl)benzene-1,3-disulfonamide
CID 114384038
N-(2-ethoxy-2-methylpropyl)-2-(methylamino)pyridine-4-sulfonamide
CID 114944043
4-[(2-ethoxy-2-methylpropyl)amino]benzenesulfonamide
CID 114943074
3-[(2-methoxy-2-methylpropyl)sulfamoyl]benzenesulfonyl chloride
CID 113450286
N-(2-ethoxy-2-methylpropyl)-4-methyl-3-(methylaminomethyl)benzenesulfonamide
CID 106086792
4-chloro-N-(2-ethoxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 114941710
3-bromo-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 115650781
5-amino-N-(2-ethoxy-2-methylpropyl)-2-methylbenzenesulfonamide
CID 114940395
5-amino-4-bromo-N-(2-ethoxy-2-methylpropyl)-2-methylbenzenesulfonamide
CID 114940420

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-ethoxy-2-methylpropyl)benzene-1,3-disulfonamide?
The IUPAC name of 3-N-(2-ethoxy-2-methylpropyl)benzene-1,3-disulfonamide (CID 114943745) is 3-N-(2-ethoxy-2-methylpropyl)benzene-1,3-disulfonamide.
What is the SMILES notation for 3-N-(2-ethoxy-2-methylpropyl)benzene-1,3-disulfonamide?
The canonical SMILES for 3-N-(2-ethoxy-2-methylpropyl)benzene-1,3-disulfonamide is CCOC(C)(C)CNS(=O)(=O)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-N-(2-ethoxy-2-methylpropyl)benzene-1,3-disulfonamide?
The InChIKey is BKZRVNAEVRYVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S2/c1-4-19-12(2,3)9-14-21(17,18)11-7-5-6-10(8-11)20(13,15)16/h5-8,14H,4,9H2,1-3H3,(H2,13,15,16).
What are the key properties of 3-N-(2-ethoxy-2-methylpropyl)benzene-1,3-disulfonamide?
3-N-(2-ethoxy-2-methylpropyl)benzene-1,3-disulfonamide has a molecular weight of 336.44 g/mol, XLogP of 0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-ethoxy-2-methylpropyl)benzene-1,3-disulfonamide is sourced from PubChem (CID 114943745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).