2-(3-bromophenoxy)ethyl 2-(methanesulfonamido)benzoate

C16H16BrNO5S — CID 24530365

IUPAC2-(3-bromophenoxy)ethyl 2-(methanesulfonamido)benzoate
SMILESCS(=O)(=O)Nc1ccccc1C(=O)OCCOc1cccc(Br)c1
InChIInChI=1S/C16H16BrNO5S/c1-24(20,21)18-15-8-3-2-7-14(15)16(19)23-10-9-22-13-6-4-5-12(17)11-13/h2-8,11,18H,9-10H2,1H3
InChIKeyNIIJALNBYNEPLP-UHFFFAOYSA-N
MW414.28 g/mol
LogP3.06
Rot. Bonds7

About 2-(3-bromophenoxy)ethyl 2-(methanesulfonamido)benzoate

2-(3-bromophenoxy)ethyl 2-(methanesulfonamido)benzoate (PubChem CID 24530365) has the molecular formula C16H16BrNO5S and a molecular weight of 414.28 g/mol. Its IUPAC name is 2-(3-bromophenoxy)ethyl 2-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name2-(3-bromophenoxy)ethyl 2-(methanesulfonamido)benzoate
PubChem CID24530365
Molecular FormulaC16H16BrNO5S
Molecular Weight414.28 g/mol
Exact Mass412.99
IUPAC Name2-(3-bromophenoxy)ethyl 2-(methanesulfonamido)benzoate
SMILESCS(=O)(=O)Nc1ccccc1C(=O)OCCOc1cccc(Br)c1
InChIInChI=1S/C16H16BrNO5S/c1-24(20,21)18-15-8-3-2-7-14(15)16(19)23-10-9-22-13-6-4-5-12(17)11-13/h2-8,11,18H,9-10H2,1H3
InChIKeyNIIJALNBYNEPLP-UHFFFAOYSA-N
XLogP3.06
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxyphenoxy)ethyl 2-(methanesulfonamido)benzoate
CID 24530371
2-(4-chlorophenoxy)ethyl 2-(methanesulfonamido)benzoate
CID 24530361
2-(3-bromophenoxy)ethyl 2-methoxybenzoate
CID 55318537
2-(3-bromophenoxy)ethyl 2-ethoxypyridine-3-carboxylate
CID 55315242
2-(3-bromophenoxy)ethyl 2-phenoxyacetate
CID 55313634
2-phenoxyethyl 2-(thiophen-2-ylsulfonylamino)benzoate
CID 16595121
2-(3-bromophenoxy)ethyl 1H-indole-3-carboxylate
CID 7492982
2-(3-ethylphenoxy)ethyl 2-methylsulfonylbenzoate
CID 55310389
2-bromo-N-[2-(3-bromophenoxy)ethyl]benzamide
CID 113099636
2-(3-bromophenoxy)ethyl 5-methylfuran-2-carboxylate
CID 55323496
2-(3-bromophenoxy)ethyl 2-amino-6-methylbenzoate
CID 63450116
[2-(butylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 7740464

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)ethyl 2-(methanesulfonamido)benzoate?
The IUPAC name of 2-(3-bromophenoxy)ethyl 2-(methanesulfonamido)benzoate (CID 24530365) is 2-(3-bromophenoxy)ethyl 2-(methanesulfonamido)benzoate.
What is the SMILES notation for 2-(3-bromophenoxy)ethyl 2-(methanesulfonamido)benzoate?
The canonical SMILES for 2-(3-bromophenoxy)ethyl 2-(methanesulfonamido)benzoate is CS(=O)(=O)Nc1ccccc1C(=O)OCCOc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenoxy)ethyl 2-(methanesulfonamido)benzoate?
The InChIKey is NIIJALNBYNEPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO5S/c1-24(20,21)18-15-8-3-2-7-14(15)16(19)23-10-9-22-13-6-4-5-12(17)11-13/h2-8,11,18H,9-10H2,1H3.
What are the key properties of 2-(3-bromophenoxy)ethyl 2-(methanesulfonamido)benzoate?
2-(3-bromophenoxy)ethyl 2-(methanesulfonamido)benzoate has a molecular weight of 414.28 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)ethyl 2-(methanesulfonamido)benzoate is sourced from PubChem (CID 24530365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).