1-phenylethyl 3-(benzylsulfamoyl)benzoate

C22H21NO4S — CID 16520938

IUPAC1-phenylethyl 3-(benzylsulfamoyl)benzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C22H21NO4S/c1-17(19-11-6-3-7-12-19)27-22(24)20-13-8-14-21(15-20)28(25,26)23-16-18-9-4-2-5-10-18/h2-15,17,23H,16H2,1H3
InChIKeyUPYIPZGNUQPZEJ-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.08
Rot. Bonds7

About 1-phenylethyl 3-(benzylsulfamoyl)benzoate

1-phenylethyl 3-(benzylsulfamoyl)benzoate (PubChem CID 16520938) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is 1-phenylethyl 3-(benzylsulfamoyl)benzoate.

Molecular Properties

Compound Name1-phenylethyl 3-(benzylsulfamoyl)benzoate
PubChem CID16520938
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name1-phenylethyl 3-(benzylsulfamoyl)benzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C22H21NO4S/c1-17(19-11-6-3-7-12-19)27-22(24)20-13-8-14-21(15-20)28(25,26)23-16-18-9-4-2-5-10-18/h2-15,17,23H,16H2,1H3
InChIKeyUPYIPZGNUQPZEJ-UHFFFAOYSA-N
XLogP4.08
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-1-(4-fluorophenyl)ethyl] 3-(benzylsulfamoyl)benzoate
CID 7666436
(1-amino-1-oxopropan-2-yl) 3-(benzylsulfamoyl)benzoate
CID 42900603
[2-oxo-2-(propan-2-ylamino)ethyl] 3-(benzylsulfamoyl)benzoate
CID 2431315
N-benzyl-3-(hydrazinecarbonyl)benzenesulfonamide
CID 2442245
2-[[3-(benzylsulfamoyl)benzoyl]-propan-2-ylamino]acetic acid
CID 119198279
(2-methoxy-2-oxo-1-phenylethyl) 3-(ethylsulfamoyl)benzoate
CID 43023400
[2-(4-methylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 25047077
pyridin-2-ylmethyl 3-(benzylsulfamoyl)benzoate
CID 18136103
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(benzylsulfamoyl)benzoate
CID 16520956
3-(benzylsulfamoyl)-N-methoxy-N-methylbenzamide
CID 17421800
cyclohexylmethyl 3-(benzylsulfamoyl)benzoate
CID 7666483
1-phenylethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 16521705

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 3-(benzylsulfamoyl)benzoate?
The IUPAC name of 1-phenylethyl 3-(benzylsulfamoyl)benzoate (CID 16520938) is 1-phenylethyl 3-(benzylsulfamoyl)benzoate.
What is the SMILES notation for 1-phenylethyl 3-(benzylsulfamoyl)benzoate?
The canonical SMILES for 1-phenylethyl 3-(benzylsulfamoyl)benzoate is CC(OC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)c1ccccc1.
What is the InChIKey of 1-phenylethyl 3-(benzylsulfamoyl)benzoate?
The InChIKey is UPYIPZGNUQPZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-17(19-11-6-3-7-12-19)27-22(24)20-13-8-14-21(15-20)28(25,26)23-16-18-9-4-2-5-10-18/h2-15,17,23H,16H2,1H3.
What are the key properties of 1-phenylethyl 3-(benzylsulfamoyl)benzoate?
1-phenylethyl 3-(benzylsulfamoyl)benzoate has a molecular weight of 395.48 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 3-(benzylsulfamoyl)benzoate is sourced from PubChem (CID 16520938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).