methyl 3-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4,5-dimethylbenzoate

C20H26N2O4S — CID 120895879

IUPACmethyl 3-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(C)c(S(=O)(=O)N(CCN)CCc2ccccc2)c1
InChIInChI=1S/C20H26N2O4S/c1-15-13-18(20(23)26-3)14-19(16(15)2)27(24,25)22(12-10-21)11-9-17-7-5-4-6-8-17/h4-8,13-14H,9-12,21H2,1-3H3
InChIKeyPYZLUEWFNLGLKT-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.28
Rot. Bonds8

About methyl 3-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4,5-dimethylbenzoate

methyl 3-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4,5-dimethylbenzoate (PubChem CID 120895879) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is methyl 3-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4,5-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 3-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4,5-dimethylbenzoate
PubChem CID120895879
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Namemethyl 3-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(C)c(S(=O)(=O)N(CCN)CCc2ccccc2)c1
InChIInChI=1S/C20H26N2O4S/c1-15-13-18(20(23)26-3)14-19(16(15)2)27(24,25)22(12-10-21)11-9-17-7-5-4-6-8-17/h4-8,13-14H,9-12,21H2,1-3H3
InChIKeyPYZLUEWFNLGLKT-UHFFFAOYSA-N
XLogP2.28
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-aminoethyl(2-phenylethyl)sulfamoyl]-5-chlorobenzoate;hydrochloride
CID 120895713
methyl 2-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4-fluorobenzoate
CID 120895887
methyl 2-[2-aminoethyl(2-phenylethyl)sulfamoyl]-5-fluorobenzoate
CID 120895566
methyl 2-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4-fluorobenzoate;hydrochloride
CID 120895886
N-(2-aminoethyl)-2,4-difluoro-5-methyl-N-(2-phenylethyl)benzenesulfonamide;hydrochloride
CID 120895249
N-(2-aminoethyl)-2,5-dimethyl-N-(2-phenylethyl)thiophene-3-sulfonamide
CID 120895933
methyl 5-[2-aminoethyl(2-phenylethyl)sulfamoyl]pyridine-2-carboxylate
CID 120895258
N-(2-aminoethyl)-5-cyano-2-methyl-N-(2-phenylethyl)benzenesulfonamide;hydrochloride
CID 120895705
methyl 5-[2-aminoethyl(2-phenylethyl)sulfamoyl]-1,3-thiazole-4-carboxylate
CID 120877148
N-(2-aminoethyl)-2,5-dimethyl-N-(2-phenylethyl)thiophene-3-sulfonamide;hydrochloride
CID 120895932
N-(2-aminoethyl)-2-chloro-4-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 120895354
4-acetyl-N-(2-aminoethyl)-N-(2-phenylethyl)benzenesulfonamide;hydrochloride
CID 120895597

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4,5-dimethylbenzoate?
The IUPAC name of methyl 3-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4,5-dimethylbenzoate (CID 120895879) is methyl 3-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4,5-dimethylbenzoate.
What is the SMILES notation for methyl 3-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4,5-dimethylbenzoate?
The canonical SMILES for methyl 3-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4,5-dimethylbenzoate is COC(=O)c1cc(C)c(C)c(S(=O)(=O)N(CCN)CCc2ccccc2)c1.
What is the InChIKey of methyl 3-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4,5-dimethylbenzoate?
The InChIKey is PYZLUEWFNLGLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-15-13-18(20(23)26-3)14-19(16(15)2)27(24,25)22(12-10-21)11-9-17-7-5-4-6-8-17/h4-8,13-14H,9-12,21H2,1-3H3.
What are the key properties of methyl 3-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4,5-dimethylbenzoate?
methyl 3-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4,5-dimethylbenzoate has a molecular weight of 390.51 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4,5-dimethylbenzoate is sourced from PubChem (CID 120895879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).