ethyl 3-[2-(4-aminophenyl)ethylsulfamoyl]-4-methylbenzoate;hydrochloride

C18H23ClN2O4S — CID 120715587

IUPACethyl 3-[2-(4-aminophenyl)ethylsulfamoyl]-4-methylbenzoate;hydrochloride
SMILESCCOC(=O)c1ccc(C)c(S(=O)(=O)NCCc2ccc(N)cc2)c1.Cl
InChIInChI=1S/C18H22N2O4S.ClH/c1-3-24-18(21)15-7-4-13(2)17(12-15)25(22,23)20-11-10-14-5-8-16(19)9-6-14;/h4-9,12,20H,3,10-11,19H2,1-2H3;1H
InChIKeyNMCZZOMFSFMHOV-UHFFFAOYSA-N
MW398.91 g/mol
LogP2.70
Rot. Bonds7

About ethyl 3-[2-(4-aminophenyl)ethylsulfamoyl]-4-methylbenzoate;hydrochloride

ethyl 3-[2-(4-aminophenyl)ethylsulfamoyl]-4-methylbenzoate;hydrochloride (PubChem CID 120715587) has the molecular formula C18H23ClN2O4S and a molecular weight of 398.91 g/mol. Its IUPAC name is ethyl 3-[2-(4-aminophenyl)ethylsulfamoyl]-4-methylbenzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[2-(4-aminophenyl)ethylsulfamoyl]-4-methylbenzoate;hydrochloride
PubChem CID120715587
Molecular FormulaC18H23ClN2O4S
Molecular Weight398.91 g/mol
Exact Mass398.11
IUPAC Nameethyl 3-[2-(4-aminophenyl)ethylsulfamoyl]-4-methylbenzoate;hydrochloride
SMILESCCOC(=O)c1ccc(C)c(S(=O)(=O)NCCc2ccc(N)cc2)c1.Cl
InChIInChI=1S/C18H22N2O4S.ClH/c1-3-24-18(21)15-7-4-13(2)17(12-15)25(22,23)20-11-10-14-5-8-16(19)9-6-14;/h4-9,12,20H,3,10-11,19H2,1-2H3;1H
InChIKeyNMCZZOMFSFMHOV-UHFFFAOYSA-N
XLogP2.70
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.91
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-methyl-3-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 120716016
ethyl 3-(3-aminopropylsulfamoyl)-4-methylbenzoate
CID 120706731
ethyl 3-[(2-amino-2-methylpropyl)sulfamoyl]-4-methylbenzoate;hydrochloride
CID 120711506
ethyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 120708944
ethyl 3-[(1-amino-2-methylpropan-2-yl)sulfamoyl]-4-methylbenzoate;hydrochloride
CID 120709189
5-amino-2-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 162727328
ethyl 4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]benzoate
CID 12945833
ethyl 4-(ethylsulfamoyl)-3-methylbenzoate
CID 54478555
5-amino-2-methyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 60914924
methyl 4-methyl-3-(2-pyridin-3-ylethylsulfamoyl)benzoate
CID 37265699
N-[2-(4-aminophenyl)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride
CID 120715663
ethyl 4-aminobenzoate
CID 2337

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-aminophenyl)ethylsulfamoyl]-4-methylbenzoate;hydrochloride?
The IUPAC name of ethyl 3-[2-(4-aminophenyl)ethylsulfamoyl]-4-methylbenzoate;hydrochloride (CID 120715587) is ethyl 3-[2-(4-aminophenyl)ethylsulfamoyl]-4-methylbenzoate;hydrochloride.
What is the SMILES notation for ethyl 3-[2-(4-aminophenyl)ethylsulfamoyl]-4-methylbenzoate;hydrochloride?
The canonical SMILES for ethyl 3-[2-(4-aminophenyl)ethylsulfamoyl]-4-methylbenzoate;hydrochloride is CCOC(=O)c1ccc(C)c(S(=O)(=O)NCCc2ccc(N)cc2)c1.Cl.
What is the InChIKey of ethyl 3-[2-(4-aminophenyl)ethylsulfamoyl]-4-methylbenzoate;hydrochloride?
The InChIKey is NMCZZOMFSFMHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S.ClH/c1-3-24-18(21)15-7-4-13(2)17(12-15)25(22,23)20-11-10-14-5-8-16(19)9-6-14;/h4-9,12,20H,3,10-11,19H2,1-2H3;1H.
What are the key properties of ethyl 3-[2-(4-aminophenyl)ethylsulfamoyl]-4-methylbenzoate;hydrochloride?
ethyl 3-[2-(4-aminophenyl)ethylsulfamoyl]-4-methylbenzoate;hydrochloride has a molecular weight of 398.91 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(4-aminophenyl)ethylsulfamoyl]-4-methylbenzoate;hydrochloride is sourced from PubChem (CID 120715587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).