3-N-[3-(1-phenylethoxy)propyl]benzene-1,3-disulfonamide

C17H22N2O5S2 — CID 55697459

IUPAC3-N-[3-(1-phenylethoxy)propyl]benzene-1,3-disulfonamide
SMILESCC(OCCCNS(=O)(=O)c1cccc(S(N)(=O)=O)c1)c1ccccc1
InChIInChI=1S/C17H22N2O5S2/c1-14(15-7-3-2-4-8-15)24-12-6-11-19-26(22,23)17-10-5-9-16(13-17)25(18,20)21/h2-5,7-10,13-14,19H,6,11-12H2,1H3,(H2,18,20,21)
InChIKeySICQSLFWPLFTHR-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.78
Rot. Bonds9

About 3-N-[3-(1-phenylethoxy)propyl]benzene-1,3-disulfonamide

3-N-[3-(1-phenylethoxy)propyl]benzene-1,3-disulfonamide (PubChem CID 55697459) has the molecular formula C17H22N2O5S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-N-[3-(1-phenylethoxy)propyl]benzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N-[3-(1-phenylethoxy)propyl]benzene-1,3-disulfonamide
PubChem CID55697459
Molecular FormulaC17H22N2O5S2
Molecular Weight398.51 g/mol
Exact Mass398.10
IUPAC Name3-N-[3-(1-phenylethoxy)propyl]benzene-1,3-disulfonamide
SMILESCC(OCCCNS(=O)(=O)c1cccc(S(N)(=O)=O)c1)c1ccccc1
InChIInChI=1S/C17H22N2O5S2/c1-14(15-7-3-2-4-8-15)24-12-6-11-19-26(22,23)17-10-5-9-16(13-17)25(18,20)21/h2-5,7-10,13-14,19H,6,11-12H2,1H3,(H2,18,20,21)
InChIKeySICQSLFWPLFTHR-UHFFFAOYSA-N
XLogP1.78
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.78
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

4-methyl-3-nitro-N-[3-(1-phenylethoxy)propyl]benzenesulfonamide
CID 55488148
3-N-[2-(2-methylpropoxy)ethyl]benzene-1,3-disulfonamide
CID 115588283
N-[3-(1-phenylethoxy)propyl]thiophene-2-sulfonamide
CID 51307272
3-(benzenesulfonyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 11978633
3-N-[2-(2-methoxyethylamino)ethyl]benzene-1,3-disulfonamide
CID 83036725
(2S)-2-(benzenesulfonamido)-3-methyl-N-[3-(1-phenylethoxy)propyl]butanamide
CID 24678074
3-N-[2-(2-hydroxyethoxy)ethyl]benzene-1,3-disulfonamide
CID 62497976
N-(3-ethoxypropyl)-3-[1-(ethylamino)ethyl]benzenesulfonamide
CID 43506942
3-(2-methoxyethylsulfamoyl)-N-[1-(3-sulfamoylphenyl)ethyl]benzamide
CID 55570733
3-N-[3-(oxolan-2-ylmethoxy)propyl]benzene-1,3-disulfonamide
CID 55512529
3-N-pent-3-ynylbenzene-1,3-disulfonamide
CID 115978023
3-(1-aminoethyl)-N-octylbenzenesulfonamide
CID 115569030

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(1-phenylethoxy)propyl]benzene-1,3-disulfonamide?
The IUPAC name of 3-N-[3-(1-phenylethoxy)propyl]benzene-1,3-disulfonamide (CID 55697459) is 3-N-[3-(1-phenylethoxy)propyl]benzene-1,3-disulfonamide.
What is the SMILES notation for 3-N-[3-(1-phenylethoxy)propyl]benzene-1,3-disulfonamide?
The canonical SMILES for 3-N-[3-(1-phenylethoxy)propyl]benzene-1,3-disulfonamide is CC(OCCCNS(=O)(=O)c1cccc(S(N)(=O)=O)c1)c1ccccc1.
What is the InChIKey of 3-N-[3-(1-phenylethoxy)propyl]benzene-1,3-disulfonamide?
The InChIKey is SICQSLFWPLFTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S2/c1-14(15-7-3-2-4-8-15)24-12-6-11-19-26(22,23)17-10-5-9-16(13-17)25(18,20)21/h2-5,7-10,13-14,19H,6,11-12H2,1H3,(H2,18,20,21).
What are the key properties of 3-N-[3-(1-phenylethoxy)propyl]benzene-1,3-disulfonamide?
3-N-[3-(1-phenylethoxy)propyl]benzene-1,3-disulfonamide has a molecular weight of 398.51 g/mol, XLogP of 1.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-(1-phenylethoxy)propyl]benzene-1,3-disulfonamide is sourced from PubChem (CID 55697459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).