(3-methyl-1,2-oxazol-5-yl)methyl 4-[(4-bromophenyl)sulfonylamino]benzoate

C18H15BrN2O5S — CID 35513152

IUPAC(3-methyl-1,2-oxazol-5-yl)methyl 4-[(4-bromophenyl)sulfonylamino]benzoate
SMILESCc1cc(COC(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)on1
InChIInChI=1S/C18H15BrN2O5S/c1-12-10-16(26-20-12)11-25-18(22)13-2-6-15(7-3-13)21-27(23,24)17-8-4-14(19)5-9-17/h2-10,21H,11H2,1H3
InChIKeyHCAIYAKRNKMDRF-UHFFFAOYSA-N
MW451.30 g/mol
LogP3.90
Rot. Bonds6

About (3-methyl-1,2-oxazol-5-yl)methyl 4-[(4-bromophenyl)sulfonylamino]benzoate

(3-methyl-1,2-oxazol-5-yl)methyl 4-[(4-bromophenyl)sulfonylamino]benzoate (PubChem CID 35513152) has the molecular formula C18H15BrN2O5S and a molecular weight of 451.30 g/mol. Its IUPAC name is (3-methyl-1,2-oxazol-5-yl)methyl 4-[(4-bromophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name(3-methyl-1,2-oxazol-5-yl)methyl 4-[(4-bromophenyl)sulfonylamino]benzoate
PubChem CID35513152
Molecular FormulaC18H15BrN2O5S
Molecular Weight451.30 g/mol
Exact Mass449.99
IUPAC Name(3-methyl-1,2-oxazol-5-yl)methyl 4-[(4-bromophenyl)sulfonylamino]benzoate
SMILESCc1cc(COC(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)on1
InChIInChI=1S/C18H15BrN2O5S/c1-12-10-16(26-20-12)11-25-18(22)13-2-6-15(7-3-13)21-27(23,24)17-8-4-14(19)5-9-17/h2-10,21H,11H2,1H3
InChIKeyHCAIYAKRNKMDRF-UHFFFAOYSA-N
XLogP3.90
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.30
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2-oxazol-5-yl)methyl 4-[(4-bromophenyl)sulfonylamino]benzoate?
The IUPAC name of (3-methyl-1,2-oxazol-5-yl)methyl 4-[(4-bromophenyl)sulfonylamino]benzoate (CID 35513152) is (3-methyl-1,2-oxazol-5-yl)methyl 4-[(4-bromophenyl)sulfonylamino]benzoate.
What is the SMILES notation for (3-methyl-1,2-oxazol-5-yl)methyl 4-[(4-bromophenyl)sulfonylamino]benzoate?
The canonical SMILES for (3-methyl-1,2-oxazol-5-yl)methyl 4-[(4-bromophenyl)sulfonylamino]benzoate is Cc1cc(COC(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)on1.
What is the InChIKey of (3-methyl-1,2-oxazol-5-yl)methyl 4-[(4-bromophenyl)sulfonylamino]benzoate?
The InChIKey is HCAIYAKRNKMDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O5S/c1-12-10-16(26-20-12)11-25-18(22)13-2-6-15(7-3-13)21-27(23,24)17-8-4-14(19)5-9-17/h2-10,21H,11H2,1H3.
What are the key properties of (3-methyl-1,2-oxazol-5-yl)methyl 4-[(4-bromophenyl)sulfonylamino]benzoate?
(3-methyl-1,2-oxazol-5-yl)methyl 4-[(4-bromophenyl)sulfonylamino]benzoate has a molecular weight of 451.30 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2-oxazol-5-yl)methyl 4-[(4-bromophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 35513152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).