2-propan-2-ylsulfonylethyl 3-amino-5-bromobenzoate

C12H16BrNO4S — CID 106728863

IUPAC2-propan-2-ylsulfonylethyl 3-amino-5-bromobenzoate
SMILESCC(C)S(=O)(=O)CCOC(=O)c1cc(N)cc(Br)c1
InChIInChI=1S/C12H16BrNO4S/c1-8(2)19(16,17)4-3-18-12(15)9-5-10(13)7-11(14)6-9/h5-8H,3-4,14H2,1-2H3
InChIKeyXHRKCNQJRSEJJF-UHFFFAOYSA-N
MW350.23 g/mol
LogP2.01
Rot. Bonds5

About 2-propan-2-ylsulfonylethyl 3-amino-5-bromobenzoate

2-propan-2-ylsulfonylethyl 3-amino-5-bromobenzoate (PubChem CID 106728863) has the molecular formula C12H16BrNO4S and a molecular weight of 350.23 g/mol. Its IUPAC name is 2-propan-2-ylsulfonylethyl 3-amino-5-bromobenzoate.

Molecular Properties

Compound Name2-propan-2-ylsulfonylethyl 3-amino-5-bromobenzoate
PubChem CID106728863
Molecular FormulaC12H16BrNO4S
Molecular Weight350.23 g/mol
Exact Mass349.00
IUPAC Name2-propan-2-ylsulfonylethyl 3-amino-5-bromobenzoate
SMILESCC(C)S(=O)(=O)CCOC(=O)c1cc(N)cc(Br)c1
InChIInChI=1S/C12H16BrNO4S/c1-8(2)19(16,17)4-3-18-12(15)9-5-10(13)7-11(14)6-9/h5-8H,3-4,14H2,1-2H3
InChIKeyXHRKCNQJRSEJJF-UHFFFAOYSA-N
XLogP2.01
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 52.01
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

4-methoxybutyl 3-amino-5-bromobenzoate
CID 113437101
2-propan-2-ylsulfonylethyl 4-amino-3-fluorobenzoate
CID 106728821
2-propan-2-ylsulfonylethyl 2,4-diaminobenzoate
CID 106728682
2-ethylsulfonylethyl 3-amino-4-bromobenzoate
CID 61321188
2-propylsulfonylethyl 3-amino-5-methoxybenzoate
CID 106728853
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
3-ethylsulfonylpropyl 3-amino-5-ethoxybenzoate
CID 81095162
5-bromo-3-methyl-2-(2-propan-2-ylsulfonylethoxy)aniline
CID 106721721
2-ethylbutyl 3,5-diaminobenzoate
CID 82929650
2-propan-2-ylsulfonylethyl 3-amino-2-ethoxybenzoate
CID 106728887
2-methoxyethyl 3-bromo-5-sulfamoylbenzoate
CID 65380862
ethyl 4-amino-2-(2-propan-2-ylsulfonylethoxy)benzoate
CID 106955408

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfonylethyl 3-amino-5-bromobenzoate?
The IUPAC name of 2-propan-2-ylsulfonylethyl 3-amino-5-bromobenzoate (CID 106728863) is 2-propan-2-ylsulfonylethyl 3-amino-5-bromobenzoate.
What is the SMILES notation for 2-propan-2-ylsulfonylethyl 3-amino-5-bromobenzoate?
The canonical SMILES for 2-propan-2-ylsulfonylethyl 3-amino-5-bromobenzoate is CC(C)S(=O)(=O)CCOC(=O)c1cc(N)cc(Br)c1.
What is the InChIKey of 2-propan-2-ylsulfonylethyl 3-amino-5-bromobenzoate?
The InChIKey is XHRKCNQJRSEJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S/c1-8(2)19(16,17)4-3-18-12(15)9-5-10(13)7-11(14)6-9/h5-8H,3-4,14H2,1-2H3.
What are the key properties of 2-propan-2-ylsulfonylethyl 3-amino-5-bromobenzoate?
2-propan-2-ylsulfonylethyl 3-amino-5-bromobenzoate has a molecular weight of 350.23 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfonylethyl 3-amino-5-bromobenzoate is sourced from PubChem (CID 106728863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).