[4-[acetyl-(4-methylphenyl)sulfonylamino]-2-bromophenyl] acetate

C17H16BrNO5S — CID 1137625

IUPAC[4-[acetyl-(4-methylphenyl)sulfonylamino]-2-bromophenyl] acetate
SMILESCC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C17H16BrNO5S/c1-11-4-7-15(8-5-11)25(22,23)19(12(2)20)14-6-9-17(16(18)10-14)24-13(3)21/h4-10H,1-3H3
InChIKeySASPZONCDJZBDI-UHFFFAOYSA-N
MW426.29 g/mol
LogP3.42
Rot. Bonds4

About [4-[acetyl-(4-methylphenyl)sulfonylamino]-2-bromophenyl] acetate

[4-[acetyl-(4-methylphenyl)sulfonylamino]-2-bromophenyl] acetate (PubChem CID 1137625) has the molecular formula C17H16BrNO5S and a molecular weight of 426.29 g/mol. Its IUPAC name is [4-[acetyl-(4-methylphenyl)sulfonylamino]-2-bromophenyl] acetate.

Molecular Properties

Compound Name[4-[acetyl-(4-methylphenyl)sulfonylamino]-2-bromophenyl] acetate
PubChem CID1137625
Molecular FormulaC17H16BrNO5S
Molecular Weight426.29 g/mol
Exact Mass424.99
IUPAC Name[4-[acetyl-(4-methylphenyl)sulfonylamino]-2-bromophenyl] acetate
SMILESCC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C17H16BrNO5S/c1-11-4-7-15(8-5-11)25(22,23)19(12(2)20)14-6-9-17(16(18)10-14)24-13(3)21/h4-10H,1-3H3
InChIKeySASPZONCDJZBDI-UHFFFAOYSA-N
XLogP3.42
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.29
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[acetyl-(4-methylphenyl)sulfonylamino]-2-bromophenyl] acetate?
The IUPAC name of [4-[acetyl-(4-methylphenyl)sulfonylamino]-2-bromophenyl] acetate (CID 1137625) is [4-[acetyl-(4-methylphenyl)sulfonylamino]-2-bromophenyl] acetate.
What is the SMILES notation for [4-[acetyl-(4-methylphenyl)sulfonylamino]-2-bromophenyl] acetate?
The canonical SMILES for [4-[acetyl-(4-methylphenyl)sulfonylamino]-2-bromophenyl] acetate is CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc(C)cc2)cc1Br.
What is the InChIKey of [4-[acetyl-(4-methylphenyl)sulfonylamino]-2-bromophenyl] acetate?
The InChIKey is SASPZONCDJZBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO5S/c1-11-4-7-15(8-5-11)25(22,23)19(12(2)20)14-6-9-17(16(18)10-14)24-13(3)21/h4-10H,1-3H3.
What are the key properties of [4-[acetyl-(4-methylphenyl)sulfonylamino]-2-bromophenyl] acetate?
[4-[acetyl-(4-methylphenyl)sulfonylamino]-2-bromophenyl] acetate has a molecular weight of 426.29 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[acetyl-(4-methylphenyl)sulfonylamino]-2-bromophenyl] acetate is sourced from PubChem (CID 1137625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).