3-N-[3-(oxolan-2-ylmethoxy)propyl]benzene-1,3-disulfonamide

C14H22N2O6S2 — CID 55512529

IUPAC3-N-[3-(oxolan-2-ylmethoxy)propyl]benzene-1,3-disulfonamide
SMILESNS(=O)(=O)c1cccc(S(=O)(=O)NCCCOCC2CCCO2)c1
InChIInChI=1S/C14H22N2O6S2/c15-23(17,18)13-5-1-6-14(10-13)24(19,20)16-7-3-8-21-11-12-4-2-9-22-12/h1,5-6,10,12,16H,2-4,7-9,11H2,(H2,15,17,18)
InChIKeyUXGQBBKLVKOCLI-UHFFFAOYSA-N
MW378.47 g/mol
LogP0.20
Rot. Bonds9

About 3-N-[3-(oxolan-2-ylmethoxy)propyl]benzene-1,3-disulfonamide

3-N-[3-(oxolan-2-ylmethoxy)propyl]benzene-1,3-disulfonamide (PubChem CID 55512529) has the molecular formula C14H22N2O6S2 and a molecular weight of 378.47 g/mol. Its IUPAC name is 3-N-[3-(oxolan-2-ylmethoxy)propyl]benzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N-[3-(oxolan-2-ylmethoxy)propyl]benzene-1,3-disulfonamide
PubChem CID55512529
Molecular FormulaC14H22N2O6S2
Molecular Weight378.47 g/mol
Exact Mass378.09
IUPAC Name3-N-[3-(oxolan-2-ylmethoxy)propyl]benzene-1,3-disulfonamide
SMILESNS(=O)(=O)c1cccc(S(=O)(=O)NCCCOCC2CCCO2)c1
InChIInChI=1S/C14H22N2O6S2/c15-23(17,18)13-5-1-6-14(10-13)24(19,20)16-7-3-8-21-11-12-4-2-9-22-12/h1,5-6,10,12,16H,2-4,7-9,11H2,(H2,15,17,18)
InChIKeyUXGQBBKLVKOCLI-UHFFFAOYSA-N
XLogP0.20
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(oxolan-2-ylmethoxy)propyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 24511253
2,6-dichloro-N-[3-(oxolan-2-ylmethoxy)propyl]benzenesulfonamide
CID 24511243
N-[3-(oxolan-2-ylmethoxy)propyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 24511255
4-[3-[[(2R)-oxolan-2-yl]methoxy]propylsulfamoyl]benzoic acid
CID 95153822
2-oxo-N-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]chromene-6-sulfonamide
CID 32955601
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111408131
N-(oxolan-2-ylmethyl)-3-[3-(oxolan-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide
CID 20967101
3-(butylsulfamoyl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 27518057
3-N-[2-(2-hydroxyethoxy)ethyl]benzene-1,3-disulfonamide
CID 62497976
3-bromo-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 31481223
3-amino-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
CID 61276101
N-(oxolan-2-ylmethyl)-3-(pentylsulfamoyl)benzamide
CID 109063938

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(oxolan-2-ylmethoxy)propyl]benzene-1,3-disulfonamide?
The IUPAC name of 3-N-[3-(oxolan-2-ylmethoxy)propyl]benzene-1,3-disulfonamide (CID 55512529) is 3-N-[3-(oxolan-2-ylmethoxy)propyl]benzene-1,3-disulfonamide.
What is the SMILES notation for 3-N-[3-(oxolan-2-ylmethoxy)propyl]benzene-1,3-disulfonamide?
The canonical SMILES for 3-N-[3-(oxolan-2-ylmethoxy)propyl]benzene-1,3-disulfonamide is NS(=O)(=O)c1cccc(S(=O)(=O)NCCCOCC2CCCO2)c1.
What is the InChIKey of 3-N-[3-(oxolan-2-ylmethoxy)propyl]benzene-1,3-disulfonamide?
The InChIKey is UXGQBBKLVKOCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O6S2/c15-23(17,18)13-5-1-6-14(10-13)24(19,20)16-7-3-8-21-11-12-4-2-9-22-12/h1,5-6,10,12,16H,2-4,7-9,11H2,(H2,15,17,18).
What are the key properties of 3-N-[3-(oxolan-2-ylmethoxy)propyl]benzene-1,3-disulfonamide?
3-N-[3-(oxolan-2-ylmethoxy)propyl]benzene-1,3-disulfonamide has a molecular weight of 378.47 g/mol, XLogP of 0.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-(oxolan-2-ylmethoxy)propyl]benzene-1,3-disulfonamide is sourced from PubChem (CID 55512529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).