methyl 2-[1-phenylpropyl-(3-sulfamoylphenyl)sulfonylamino]acetate

C18H22N2O6S2 — CID 75393205

IUPACmethyl 2-[1-phenylpropyl-(3-sulfamoylphenyl)sulfonylamino]acetate
SMILESCCC(c1ccccc1)N(CC(=O)OC)S(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C18H22N2O6S2/c1-3-17(14-8-5-4-6-9-14)20(13-18(21)26-2)28(24,25)16-11-7-10-15(12-16)27(19,22)23/h4-12,17H,3,13H2,1-2H3,(H2,19,22,23)
InChIKeyXXVWQTVMOXDBNM-UHFFFAOYSA-N
MW426.52 g/mol
LogP1.65
Rot. Bonds8

About methyl 2-[1-phenylpropyl-(3-sulfamoylphenyl)sulfonylamino]acetate

methyl 2-[1-phenylpropyl-(3-sulfamoylphenyl)sulfonylamino]acetate (PubChem CID 75393205) has the molecular formula C18H22N2O6S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is methyl 2-[1-phenylpropyl-(3-sulfamoylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[1-phenylpropyl-(3-sulfamoylphenyl)sulfonylamino]acetate
PubChem CID75393205
Molecular FormulaC18H22N2O6S2
Molecular Weight426.52 g/mol
Exact Mass426.09
IUPAC Namemethyl 2-[1-phenylpropyl-(3-sulfamoylphenyl)sulfonylamino]acetate
SMILESCCC(c1ccccc1)N(CC(=O)OC)S(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C18H22N2O6S2/c1-3-17(14-8-5-4-6-9-14)20(13-18(21)26-2)28(24,25)16-11-7-10-15(12-16)27(19,22)23/h4-12,17H,3,13H2,1-2H3,(H2,19,22,23)
InChIKeyXXVWQTVMOXDBNM-UHFFFAOYSA-N
XLogP1.65
TPSA123.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(3-methoxyphenyl)sulfonyl-propan-2-ylamino]acetate
CID 81265540
methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 54942029
2-[propyl-(3-sulfamoylphenyl)sulfonylamino]acetic acid
CID 61008189
[(2S)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 8970855
3-[[(4-chlorophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]methyl]benzoic acid
CID 67117598
3-N-ethyl-3-N-(2-methylpropyl)benzene-1,3-disulfonamide
CID 43274039
methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)propyl]amino]methyl]benzoate
CID 123906690
methyl 2-[ethyl-(3-hydroxyphenyl)sulfonylamino]acetate
CID 81258786
3-N,3-N-bis[2-(hydroxymethyl)phenyl]benzene-1,3-disulfonamide
CID 54549052
2-[butyl-(3-sulfamoylphenyl)sulfonylamino]acetamide
CID 55702921
methyl 2-[[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylpropyl]amino]acetate
CID 97096395
methyl 2-[propan-2-yl(sulfamoyl)amino]acetate
CID 61074091

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-phenylpropyl-(3-sulfamoylphenyl)sulfonylamino]acetate?
The IUPAC name of methyl 2-[1-phenylpropyl-(3-sulfamoylphenyl)sulfonylamino]acetate (CID 75393205) is methyl 2-[1-phenylpropyl-(3-sulfamoylphenyl)sulfonylamino]acetate.
What is the SMILES notation for methyl 2-[1-phenylpropyl-(3-sulfamoylphenyl)sulfonylamino]acetate?
The canonical SMILES for methyl 2-[1-phenylpropyl-(3-sulfamoylphenyl)sulfonylamino]acetate is CCC(c1ccccc1)N(CC(=O)OC)S(=O)(=O)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of methyl 2-[1-phenylpropyl-(3-sulfamoylphenyl)sulfonylamino]acetate?
The InChIKey is XXVWQTVMOXDBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6S2/c1-3-17(14-8-5-4-6-9-14)20(13-18(21)26-2)28(24,25)16-11-7-10-15(12-16)27(19,22)23/h4-12,17H,3,13H2,1-2H3,(H2,19,22,23).
What are the key properties of methyl 2-[1-phenylpropyl-(3-sulfamoylphenyl)sulfonylamino]acetate?
methyl 2-[1-phenylpropyl-(3-sulfamoylphenyl)sulfonylamino]acetate has a molecular weight of 426.52 g/mol, XLogP of 1.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-phenylpropyl-(3-sulfamoylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 75393205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).