methyl 2-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4-fluorobenzoate

C18H21FN2O4S — CID 120895887

IUPACmethyl 2-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)N(CCN)CCc1ccccc1
InChIInChI=1S/C18H21FN2O4S/c1-25-18(22)16-8-7-15(19)13-17(16)26(23,24)21(12-10-20)11-9-14-5-3-2-4-6-14/h2-8,13H,9-12,20H2,1H3
InChIKeyDSOMBSCOBCFJMQ-UHFFFAOYSA-N
MW380.44 g/mol
LogP1.80
Rot. Bonds8

About methyl 2-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4-fluorobenzoate

methyl 2-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4-fluorobenzoate (PubChem CID 120895887) has the molecular formula C18H21FN2O4S and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl 2-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4-fluorobenzoate
PubChem CID120895887
Molecular FormulaC18H21FN2O4S
Molecular Weight380.44 g/mol
Exact Mass380.12
IUPAC Namemethyl 2-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)N(CCN)CCc1ccccc1
InChIInChI=1S/C18H21FN2O4S/c1-25-18(22)16-8-7-15(19)13-17(16)26(23,24)21(12-10-20)11-9-14-5-3-2-4-6-14/h2-8,13H,9-12,20H2,1H3
InChIKeyDSOMBSCOBCFJMQ-UHFFFAOYSA-N
XLogP1.80
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4-fluorobenzoate;hydrochloride
CID 120895886
methyl 2-[2-aminoethyl(2-phenylethyl)sulfamoyl]-5-fluorobenzoate
CID 120895566
methyl 3-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4,5-dimethylbenzoate
CID 120895879
methyl 5-[2-aminoethyl(2-phenylethyl)sulfamoyl]-1,3-thiazole-4-carboxylate
CID 120877148
methyl 5-[2-aminoethyl(2-phenylethyl)sulfamoyl]pyridine-2-carboxylate
CID 120895258
methyl 3-[2-aminoethyl(2-phenylethyl)sulfamoyl]-5-chlorobenzoate;hydrochloride
CID 120895713
N-(2-aminoethyl)-2,4-difluoro-5-methyl-N-(2-phenylethyl)benzenesulfonamide;hydrochloride
CID 120895249
methyl 2-[cyclopropylmethyl(ethyl)sulfamoyl]-4-fluorobenzoate
CID 102919539
N-(2-aminoethyl)-2,5-dimethyl-N-(2-phenylethyl)thiophene-3-sulfonamide
CID 120895933
N-(2-aminoethyl)-2-(difluoromethoxy)-N-(2-phenylethyl)benzenesulfonamide;hydrochloride
CID 120895699
N-(2-aminoethyl)-2,5-dimethyl-N-(2-phenylethyl)thiophene-3-sulfonamide;hydrochloride
CID 120895932
N-(2-aminoethyl)-3-chloro-2-fluoro-N-(2-phenylethyl)benzenesulfonamide
CID 120895674

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4-fluorobenzoate?
The IUPAC name of methyl 2-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4-fluorobenzoate (CID 120895887) is methyl 2-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4-fluorobenzoate is COC(=O)c1ccc(F)cc1S(=O)(=O)N(CCN)CCc1ccccc1.
What is the InChIKey of methyl 2-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4-fluorobenzoate?
The InChIKey is DSOMBSCOBCFJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O4S/c1-25-18(22)16-8-7-15(19)13-17(16)26(23,24)21(12-10-20)11-9-14-5-3-2-4-6-14/h2-8,13H,9-12,20H2,1H3.
What are the key properties of methyl 2-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4-fluorobenzoate?
methyl 2-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4-fluorobenzoate has a molecular weight of 380.44 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4-fluorobenzoate is sourced from PubChem (CID 120895887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).