2-ethylsulfonylethyl 3-amino-4-bromobenzoate

C11H14BrNO4S — CID 61321188

IUPAC2-ethylsulfonylethyl 3-amino-4-bromobenzoate
SMILESCCS(=O)(=O)CCOC(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C11H14BrNO4S/c1-2-18(15,16)6-5-17-11(14)8-3-4-9(12)10(13)7-8/h3-4,7H,2,5-6,13H2,1H3
InChIKeyYRMXXQUNZRXMFH-UHFFFAOYSA-N
MW336.21 g/mol
LogP1.62
Rot. Bonds5

About 2-ethylsulfonylethyl 3-amino-4-bromobenzoate

2-ethylsulfonylethyl 3-amino-4-bromobenzoate (PubChem CID 61321188) has the molecular formula C11H14BrNO4S and a molecular weight of 336.21 g/mol. Its IUPAC name is 2-ethylsulfonylethyl 3-amino-4-bromobenzoate.

Molecular Properties

Compound Name2-ethylsulfonylethyl 3-amino-4-bromobenzoate
PubChem CID61321188
Molecular FormulaC11H14BrNO4S
Molecular Weight336.21 g/mol
Exact Mass334.98
IUPAC Name2-ethylsulfonylethyl 3-amino-4-bromobenzoate
SMILESCCS(=O)(=O)CCOC(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C11H14BrNO4S/c1-2-18(15,16)6-5-17-11(14)8-3-4-9(12)10(13)7-8/h3-4,7H,2,5-6,13H2,1H3
InChIKeyYRMXXQUNZRXMFH-UHFFFAOYSA-N
XLogP1.62
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butylsulfonylethyl 3-amino-4-bromobenzoate
CID 106728669
3,3-dimethylbutyl 3-amino-4-bromobenzoate
CID 54957630
2-[(2-methylpropan-2-yl)oxy]ethyl 3-amino-4-bromobenzoate
CID 112706468
2-propylsulfonylethyl 4-amino-3-fluorobenzoate
CID 106728823
propyl 4-bromo-3-sulfamoylbenzoate
CID 60768976
propyl 4-bromo-3-chlorosulfonylbenzoate
CID 65396719
2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid
CID 129061793
2-propan-2-ylsulfonylethyl 3-amino-5-bromobenzoate
CID 106728863
1-(3-amino-4-bromophenyl)butan-1-one
CID 130156193
3-amino-4-bromo-N-ethoxybenzamide
CID 107813148
2-pyridin-3-ylethyl 3-amino-4-bromobenzoate
CID 63263115
(3,5-difluorophenyl)methyl 3-amino-4-bromobenzoate
CID 105407511

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonylethyl 3-amino-4-bromobenzoate?
The IUPAC name of 2-ethylsulfonylethyl 3-amino-4-bromobenzoate (CID 61321188) is 2-ethylsulfonylethyl 3-amino-4-bromobenzoate.
What is the SMILES notation for 2-ethylsulfonylethyl 3-amino-4-bromobenzoate?
The canonical SMILES for 2-ethylsulfonylethyl 3-amino-4-bromobenzoate is CCS(=O)(=O)CCOC(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 2-ethylsulfonylethyl 3-amino-4-bromobenzoate?
The InChIKey is YRMXXQUNZRXMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4S/c1-2-18(15,16)6-5-17-11(14)8-3-4-9(12)10(13)7-8/h3-4,7H,2,5-6,13H2,1H3.
What are the key properties of 2-ethylsulfonylethyl 3-amino-4-bromobenzoate?
2-ethylsulfonylethyl 3-amino-4-bromobenzoate has a molecular weight of 336.21 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonylethyl 3-amino-4-bromobenzoate is sourced from PubChem (CID 61321188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).