ethyl 3-bromo-4-[3-(2,6-dimethylmorpholin-4-yl)propylsulfamoyl]benzoate

C18H27BrN2O5S — CID 55573442

IUPACethyl 3-bromo-4-[3-(2,6-dimethylmorpholin-4-yl)propylsulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NCCCN2CC(C)OC(C)C2)c(Br)c1
InChIInChI=1S/C18H27BrN2O5S/c1-4-25-18(22)15-6-7-17(16(19)10-15)27(23,24)20-8-5-9-21-11-13(2)26-14(3)12-21/h6-7,10,13-14,20H,4-5,8-9,11-12H2,1-3H3
InChIKeyJCCOECUYEFCZFT-UHFFFAOYSA-N
MW463.39 g/mol
LogP2.40
Rot. Bonds8

About ethyl 3-bromo-4-[3-(2,6-dimethylmorpholin-4-yl)propylsulfamoyl]benzoate

ethyl 3-bromo-4-[3-(2,6-dimethylmorpholin-4-yl)propylsulfamoyl]benzoate (PubChem CID 55573442) has the molecular formula C18H27BrN2O5S and a molecular weight of 463.39 g/mol. Its IUPAC name is ethyl 3-bromo-4-[3-(2,6-dimethylmorpholin-4-yl)propylsulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-[3-(2,6-dimethylmorpholin-4-yl)propylsulfamoyl]benzoate
PubChem CID55573442
Molecular FormulaC18H27BrN2O5S
Molecular Weight463.39 g/mol
Exact Mass462.08
IUPAC Nameethyl 3-bromo-4-[3-(2,6-dimethylmorpholin-4-yl)propylsulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NCCCN2CC(C)OC(C)C2)c(Br)c1
InChIInChI=1S/C18H27BrN2O5S/c1-4-25-18(22)15-6-7-17(16(19)10-15)27(23,24)20-8-5-9-21-11-13(2)26-14(3)12-21/h6-7,10,13-14,20H,4-5,8-9,11-12H2,1-3H3
InChIKeyJCCOECUYEFCZFT-UHFFFAOYSA-N
XLogP2.40
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2,4-dimethylbenzenesulfonamide
CID 51330970
5-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylbenzenesulfonamide
CID 55603646
N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-4-ethoxynaphthalene-1-sulfonamide
CID 47071849
ethyl 4-[(2-amino-1-cyclopropylethyl)sulfamoyl]-3-bromobenzoate
CID 119987029
ethyl 3-bromo-4-[(methoxycarbonylamino)sulfamoyl]benzoate
CID 35507607
5-bromo-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]thiophene-2-sulfonamide
CID 51330982
ethyl 3-(3-aminopropylsulfamoyl)-4-methylbenzoate
CID 120706731
ethyl 4-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]-3-methylbenzoate
CID 133216774
ethyl 4-(ethylsulfamoyl)-3-methylbenzoate
CID 54478555
ethyl 3-bromo-4-[[(4-fluorobenzoyl)amino]sulfamoyl]benzoate
CID 55573067
methyl 1-(2-bromo-4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 55564850
ethyl 3-bromo-4-[(1-ethylpyrazol-4-yl)sulfamoyl]benzoate
CID 39836984

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-[3-(2,6-dimethylmorpholin-4-yl)propylsulfamoyl]benzoate?
The IUPAC name of ethyl 3-bromo-4-[3-(2,6-dimethylmorpholin-4-yl)propylsulfamoyl]benzoate (CID 55573442) is ethyl 3-bromo-4-[3-(2,6-dimethylmorpholin-4-yl)propylsulfamoyl]benzoate.
What is the SMILES notation for ethyl 3-bromo-4-[3-(2,6-dimethylmorpholin-4-yl)propylsulfamoyl]benzoate?
The canonical SMILES for ethyl 3-bromo-4-[3-(2,6-dimethylmorpholin-4-yl)propylsulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)NCCCN2CC(C)OC(C)C2)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-[3-(2,6-dimethylmorpholin-4-yl)propylsulfamoyl]benzoate?
The InChIKey is JCCOECUYEFCZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O5S/c1-4-25-18(22)15-6-7-17(16(19)10-15)27(23,24)20-8-5-9-21-11-13(2)26-14(3)12-21/h6-7,10,13-14,20H,4-5,8-9,11-12H2,1-3H3.
What are the key properties of ethyl 3-bromo-4-[3-(2,6-dimethylmorpholin-4-yl)propylsulfamoyl]benzoate?
ethyl 3-bromo-4-[3-(2,6-dimethylmorpholin-4-yl)propylsulfamoyl]benzoate has a molecular weight of 463.39 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-[3-(2,6-dimethylmorpholin-4-yl)propylsulfamoyl]benzoate is sourced from PubChem (CID 55573442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).