methyl 2-[[3-(2-hydroxyethylamino)-5-(phenylsulfamoyl)benzoyl]amino]acetate

C18H21N3O6S — CID 26225543

IUPACmethyl 2-[[3-(2-hydroxyethylamino)-5-(phenylsulfamoyl)benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cc(NCCO)cc(S(=O)(=O)Nc2ccccc2)c1
InChIInChI=1S/C18H21N3O6S/c1-27-17(23)12-20-18(24)13-9-15(19-7-8-22)11-16(10-13)28(25,26)21-14-5-3-2-4-6-14/h2-6,9-11,19,21-22H,7-8,12H2,1H3,(H,20,24)
InChIKeyLBVSZYIMWUTIAQ-UHFFFAOYSA-N
MW407.45 g/mol
LogP0.79
Rot. Bonds9

About methyl 2-[[3-(2-hydroxyethylamino)-5-(phenylsulfamoyl)benzoyl]amino]acetate

methyl 2-[[3-(2-hydroxyethylamino)-5-(phenylsulfamoyl)benzoyl]amino]acetate (PubChem CID 26225543) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is methyl 2-[[3-(2-hydroxyethylamino)-5-(phenylsulfamoyl)benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-(2-hydroxyethylamino)-5-(phenylsulfamoyl)benzoyl]amino]acetate
PubChem CID26225543
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Namemethyl 2-[[3-(2-hydroxyethylamino)-5-(phenylsulfamoyl)benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cc(NCCO)cc(S(=O)(=O)Nc2ccccc2)c1
InChIInChI=1S/C18H21N3O6S/c1-27-17(23)12-20-18(24)13-9-15(19-7-8-22)11-16(10-13)28(25,26)21-14-5-3-2-4-6-14/h2-6,9-11,19,21-22H,7-8,12H2,1H3,(H,20,24)
InChIKeyLBVSZYIMWUTIAQ-UHFFFAOYSA-N
XLogP0.79
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[[3-(phenylsulfamoyl)benzoyl]amino]acetate
CID 163355301
N-(2-methoxyethyl)-3-(phenylsulfamoyl)benzamide
CID 19257386
3-(2-hydroxyethylamino)-4-methoxy-N-phenylbenzenesulfonamide
CID 70612965
methyl 3-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]sulfamoyl]-4-methylbenzoate
CID 30805358
methyl 2-[[4-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]acetate
CID 46627936
3-(benzenesulfonamido)-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 55408119
methyl 2-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]acetate
CID 8840841
3-(3-methylbut-2-enylamino)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-(phenylsulfamoyl)benzamide
CID 26227433
3-methoxy-4-(phenylsulfamoyl)benzoic acid
CID 102694630
3-(cyclohexylmethylamino)-N-(2-imidazol-1-ylethyl)-5-(phenylsulfamoyl)benzamide
CID 26230555
3-(benzenesulfonamido)-N-[2-(dimethylamino)-2-oxoethyl]benzamide
CID 9305703
3-(benzenesulfonamido)-N-[2-(ethylamino)-2-oxoethyl]benzamide
CID 18137070

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(2-hydroxyethylamino)-5-(phenylsulfamoyl)benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[3-(2-hydroxyethylamino)-5-(phenylsulfamoyl)benzoyl]amino]acetate (CID 26225543) is methyl 2-[[3-(2-hydroxyethylamino)-5-(phenylsulfamoyl)benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-(2-hydroxyethylamino)-5-(phenylsulfamoyl)benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-(2-hydroxyethylamino)-5-(phenylsulfamoyl)benzoyl]amino]acetate is COC(=O)CNC(=O)c1cc(NCCO)cc(S(=O)(=O)Nc2ccccc2)c1.
What is the InChIKey of methyl 2-[[3-(2-hydroxyethylamino)-5-(phenylsulfamoyl)benzoyl]amino]acetate?
The InChIKey is LBVSZYIMWUTIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-27-17(23)12-20-18(24)13-9-15(19-7-8-22)11-16(10-13)28(25,26)21-14-5-3-2-4-6-14/h2-6,9-11,19,21-22H,7-8,12H2,1H3,(H,20,24).
What are the key properties of methyl 2-[[3-(2-hydroxyethylamino)-5-(phenylsulfamoyl)benzoyl]amino]acetate?
methyl 2-[[3-(2-hydroxyethylamino)-5-(phenylsulfamoyl)benzoyl]amino]acetate has a molecular weight of 407.45 g/mol, XLogP of 0.79, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(2-hydroxyethylamino)-5-(phenylsulfamoyl)benzoyl]amino]acetate is sourced from PubChem (CID 26225543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).