3-N-[2-(2-methylpropoxy)ethyl]benzene-1,3-disulfonamide

C12H20N2O5S2 — CID 115588283

IUPAC3-N-[2-(2-methylpropoxy)ethyl]benzene-1,3-disulfonamide
SMILESCC(C)COCCNS(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C12H20N2O5S2/c1-10(2)9-19-7-6-14-21(17,18)12-5-3-4-11(8-12)20(13,15)16/h3-5,8,10,14H,6-7,9H2,1-2H3,(H2,13,15,16)
InChIKeyRKQPMJQXLHHSHZ-UHFFFAOYSA-N
MW336.44 g/mol
LogP0.28
Rot. Bonds8

About 3-N-[2-(2-methylpropoxy)ethyl]benzene-1,3-disulfonamide

3-N-[2-(2-methylpropoxy)ethyl]benzene-1,3-disulfonamide (PubChem CID 115588283) has the molecular formula C12H20N2O5S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-N-[2-(2-methylpropoxy)ethyl]benzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N-[2-(2-methylpropoxy)ethyl]benzene-1,3-disulfonamide
PubChem CID115588283
Molecular FormulaC12H20N2O5S2
Molecular Weight336.44 g/mol
Exact Mass336.08
IUPAC Name3-N-[2-(2-methylpropoxy)ethyl]benzene-1,3-disulfonamide
SMILESCC(C)COCCNS(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C12H20N2O5S2/c1-10(2)9-19-7-6-14-21(17,18)12-5-3-4-11(8-12)20(13,15)16/h3-5,8,10,14H,6-7,9H2,1-2H3,(H2,13,15,16)
InChIKeyRKQPMJQXLHHSHZ-UHFFFAOYSA-N
XLogP0.28
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-N-[2-(2-hydroxyethoxy)ethyl]benzene-1,3-disulfonamide
CID 62497976
3-[1-[3-(2-methylpropoxy)propylamino]ethyl]benzenesulfonamide
CID 43770073
3-N-[2-(2-methoxyethylamino)ethyl]benzene-1,3-disulfonamide
CID 83036725
3-N-[3-(1-phenylethoxy)propyl]benzene-1,3-disulfonamide
CID 55697459
N-[3-(2-methylpropoxy)propyl]-3-sulfamoylbenzamide
CID 103606594
3-(2-propan-2-yloxyethylsulfamoyl)benzenesulfonyl chloride
CID 104761565
4-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588284
N-[2-(2-methylpropoxy)ethyl]-4-nitrobenzenesulfonamide
CID 87024852
3-N-pent-3-ynylbenzene-1,3-disulfonamide
CID 115978023
N-[2-(2-methylpropoxy)ethyl]-2-oxochromene-6-sulfonamide
CID 87024847
3-(2-methoxyethylsulfamoyl)benzenesulfonyl chloride
CID 18071474
3-(aminomethyl)-4-methyl-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide
CID 106000024

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(2-methylpropoxy)ethyl]benzene-1,3-disulfonamide?
The IUPAC name of 3-N-[2-(2-methylpropoxy)ethyl]benzene-1,3-disulfonamide (CID 115588283) is 3-N-[2-(2-methylpropoxy)ethyl]benzene-1,3-disulfonamide.
What is the SMILES notation for 3-N-[2-(2-methylpropoxy)ethyl]benzene-1,3-disulfonamide?
The canonical SMILES for 3-N-[2-(2-methylpropoxy)ethyl]benzene-1,3-disulfonamide is CC(C)COCCNS(=O)(=O)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-N-[2-(2-methylpropoxy)ethyl]benzene-1,3-disulfonamide?
The InChIKey is RKQPMJQXLHHSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S2/c1-10(2)9-19-7-6-14-21(17,18)12-5-3-4-11(8-12)20(13,15)16/h3-5,8,10,14H,6-7,9H2,1-2H3,(H2,13,15,16).
What are the key properties of 3-N-[2-(2-methylpropoxy)ethyl]benzene-1,3-disulfonamide?
3-N-[2-(2-methylpropoxy)ethyl]benzene-1,3-disulfonamide has a molecular weight of 336.44 g/mol, XLogP of 0.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(2-methylpropoxy)ethyl]benzene-1,3-disulfonamide is sourced from PubChem (CID 115588283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).