[4-[acetyl-(4-chlorophenyl)sulfonylamino]-2-bromonaphthalen-1-yl] acetate

C20H15BrClNO5S — CID 1181506

IUPAC[4-[acetyl-(4-chlorophenyl)sulfonylamino]-2-bromonaphthalen-1-yl] acetate
SMILESCC(=O)Oc1c(Br)cc(N(C(C)=O)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C20H15BrClNO5S/c1-12(24)23(29(26,27)15-9-7-14(22)8-10-15)19-11-18(21)20(28-13(2)25)17-6-4-3-5-16(17)19/h3-11H,1-2H3
InChIKeyJXFYJIAUAJTRKW-UHFFFAOYSA-N
MW496.77 g/mol
LogP4.92
Rot. Bonds4

About [4-[acetyl-(4-chlorophenyl)sulfonylamino]-2-bromonaphthalen-1-yl] acetate

[4-[acetyl-(4-chlorophenyl)sulfonylamino]-2-bromonaphthalen-1-yl] acetate (PubChem CID 1181506) has the molecular formula C20H15BrClNO5S and a molecular weight of 496.77 g/mol. Its IUPAC name is [4-[acetyl-(4-chlorophenyl)sulfonylamino]-2-bromonaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[4-[acetyl-(4-chlorophenyl)sulfonylamino]-2-bromonaphthalen-1-yl] acetate
PubChem CID1181506
Molecular FormulaC20H15BrClNO5S
Molecular Weight496.77 g/mol
Exact Mass494.95
IUPAC Name[4-[acetyl-(4-chlorophenyl)sulfonylamino]-2-bromonaphthalen-1-yl] acetate
SMILESCC(=O)Oc1c(Br)cc(N(C(C)=O)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C20H15BrClNO5S/c1-12(24)23(29(26,27)15-9-7-14(22)8-10-15)19-11-18(21)20(28-13(2)25)17-6-4-3-5-16(17)19/h3-11H,1-2H3
InChIKeyJXFYJIAUAJTRKW-UHFFFAOYSA-N
XLogP4.92
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.77
LogP ≤ 54.92
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-chlorophenyl)sulfonylamino]-2-bromonaphthalen-1-yl] acetate?
The IUPAC name of [4-[acetyl-(4-chlorophenyl)sulfonylamino]-2-bromonaphthalen-1-yl] acetate (CID 1181506) is [4-[acetyl-(4-chlorophenyl)sulfonylamino]-2-bromonaphthalen-1-yl] acetate.
What is the SMILES notation for [4-[acetyl-(4-chlorophenyl)sulfonylamino]-2-bromonaphthalen-1-yl] acetate?
The canonical SMILES for [4-[acetyl-(4-chlorophenyl)sulfonylamino]-2-bromonaphthalen-1-yl] acetate is CC(=O)Oc1c(Br)cc(N(C(C)=O)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of [4-[acetyl-(4-chlorophenyl)sulfonylamino]-2-bromonaphthalen-1-yl] acetate?
The InChIKey is JXFYJIAUAJTRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrClNO5S/c1-12(24)23(29(26,27)15-9-7-14(22)8-10-15)19-11-18(21)20(28-13(2)25)17-6-4-3-5-16(17)19/h3-11H,1-2H3.
What are the key properties of [4-[acetyl-(4-chlorophenyl)sulfonylamino]-2-bromonaphthalen-1-yl] acetate?
[4-[acetyl-(4-chlorophenyl)sulfonylamino]-2-bromonaphthalen-1-yl] acetate has a molecular weight of 496.77 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[acetyl-(4-chlorophenyl)sulfonylamino]-2-bromonaphthalen-1-yl] acetate is sourced from PubChem (CID 1181506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).