3-[[[4-(4-ethoxyphenoxy)phenyl]sulfonylamino]methyl]benzenesulfonamide

C21H22N2O6S2 — CID 55681739

IUPAC3-[[[4-(4-ethoxyphenoxy)phenyl]sulfonylamino]methyl]benzenesulfonamide
SMILESCCOc1ccc(Oc2ccc(S(=O)(=O)NCc3cccc(S(N)(=O)=O)c3)cc2)cc1
InChIInChI=1S/C21H22N2O6S2/c1-2-28-17-6-8-18(9-7-17)29-19-10-12-20(13-11-19)31(26,27)23-15-16-4-3-5-21(14-16)30(22,24)25/h3-14,23H,2,15H2,1H3,(H2,22,24,25)
InChIKeyORIJSPQMOZWYNP-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.00
Rot. Bonds9

About 3-[[[4-(4-ethoxyphenoxy)phenyl]sulfonylamino]methyl]benzenesulfonamide

3-[[[4-(4-ethoxyphenoxy)phenyl]sulfonylamino]methyl]benzenesulfonamide (PubChem CID 55681739) has the molecular formula C21H22N2O6S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 3-[[[4-(4-ethoxyphenoxy)phenyl]sulfonylamino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[[[4-(4-ethoxyphenoxy)phenyl]sulfonylamino]methyl]benzenesulfonamide
PubChem CID55681739
Molecular FormulaC21H22N2O6S2
Molecular Weight462.55 g/mol
Exact Mass462.09
IUPAC Name3-[[[4-(4-ethoxyphenoxy)phenyl]sulfonylamino]methyl]benzenesulfonamide
SMILESCCOc1ccc(Oc2ccc(S(=O)(=O)NCc3cccc(S(N)(=O)=O)c3)cc2)cc1
InChIInChI=1S/C21H22N2O6S2/c1-2-28-17-6-8-18(9-7-17)29-19-10-12-20(13-11-19)31(26,27)23-15-16-4-3-5-21(14-16)30(22,24)25/h3-14,23H,2,15H2,1H3,(H2,22,24,25)
InChIKeyORIJSPQMOZWYNP-UHFFFAOYSA-N
XLogP3.00
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-diethoxyphenyl)methyl]-4-ethoxybenzenesulfonamide
CID 22206196
N-[(4-aminophenyl)methyl]-4-ethoxybenzenesulfonamide
CID 39439996
3-[(ethylsulfonylamino)methyl]benzenesulfonamide
CID 47337146
4-ethoxy-N-[(4-ethoxy-3-methylphenyl)methyl]benzenesulfonamide
CID 110781958
4-[2-[(4-ethoxyphenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 2442104
4-(4-ethoxyphenyl)-4-oxo-N-[(3-sulfamoylphenyl)methyl]butanamide
CID 55641527
4-ethoxy-N-[(4-fluoro-3-methylphenyl)methyl]benzenesulfonamide
CID 33040103
4-(4-ethoxyphenoxy)-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 51169949
3-N-[(6-methoxynaphthalen-2-yl)methyl]benzene-1,3-disulfonamide
CID 31109957
(4-ethoxyphenyl) 3-sulfamoylbenzenesulfonate
CID 31066756
3-acetyl-N-[(4-ethoxyphenyl)methyl]benzenesulfonamide
CID 110780917
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide
CID 741468

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(4-ethoxyphenoxy)phenyl]sulfonylamino]methyl]benzenesulfonamide?
The IUPAC name of 3-[[[4-(4-ethoxyphenoxy)phenyl]sulfonylamino]methyl]benzenesulfonamide (CID 55681739) is 3-[[[4-(4-ethoxyphenoxy)phenyl]sulfonylamino]methyl]benzenesulfonamide.
What is the SMILES notation for 3-[[[4-(4-ethoxyphenoxy)phenyl]sulfonylamino]methyl]benzenesulfonamide?
The canonical SMILES for 3-[[[4-(4-ethoxyphenoxy)phenyl]sulfonylamino]methyl]benzenesulfonamide is CCOc1ccc(Oc2ccc(S(=O)(=O)NCc3cccc(S(N)(=O)=O)c3)cc2)cc1.
What is the InChIKey of 3-[[[4-(4-ethoxyphenoxy)phenyl]sulfonylamino]methyl]benzenesulfonamide?
The InChIKey is ORIJSPQMOZWYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S2/c1-2-28-17-6-8-18(9-7-17)29-19-10-12-20(13-11-19)31(26,27)23-15-16-4-3-5-21(14-16)30(22,24)25/h3-14,23H,2,15H2,1H3,(H2,22,24,25).
What are the key properties of 3-[[[4-(4-ethoxyphenoxy)phenyl]sulfonylamino]methyl]benzenesulfonamide?
3-[[[4-(4-ethoxyphenoxy)phenyl]sulfonylamino]methyl]benzenesulfonamide has a molecular weight of 462.55 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(4-ethoxyphenoxy)phenyl]sulfonylamino]methyl]benzenesulfonamide is sourced from PubChem (CID 55681739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).