(6-bromonaphthalen-2-yl) 2-[(2-cyanophenyl)sulfonyl-methylamino]acetate

C20H15BrN2O4S — CID 36704414

IUPAC(6-bromonaphthalen-2-yl) 2-[(2-cyanophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)Oc1ccc2cc(Br)ccc2c1)S(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C20H15BrN2O4S/c1-23(28(25,26)19-5-3-2-4-16(19)12-22)13-20(24)27-18-9-7-14-10-17(21)8-6-15(14)11-18/h2-11H,13H2,1H3
InChIKeyKAGOALNKJHWLJC-UHFFFAOYSA-N
MW459.32 g/mol
LogP3.70
Rot. Bonds5

About (6-bromonaphthalen-2-yl) 2-[(2-cyanophenyl)sulfonyl-methylamino]acetate

(6-bromonaphthalen-2-yl) 2-[(2-cyanophenyl)sulfonyl-methylamino]acetate (PubChem CID 36704414) has the molecular formula C20H15BrN2O4S and a molecular weight of 459.32 g/mol. Its IUPAC name is (6-bromonaphthalen-2-yl) 2-[(2-cyanophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name(6-bromonaphthalen-2-yl) 2-[(2-cyanophenyl)sulfonyl-methylamino]acetate
PubChem CID36704414
Molecular FormulaC20H15BrN2O4S
Molecular Weight459.32 g/mol
Exact Mass457.99
IUPAC Name(6-bromonaphthalen-2-yl) 2-[(2-cyanophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)Oc1ccc2cc(Br)ccc2c1)S(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C20H15BrN2O4S/c1-23(28(25,26)19-5-3-2-4-16(19)12-22)13-20(24)27-18-9-7-14-10-17(21)8-6-15(14)11-18/h2-11H,13H2,1H3
InChIKeyKAGOALNKJHWLJC-UHFFFAOYSA-N
XLogP3.70
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.32
LogP ≤ 53.70
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 (6-bromonaphthalen-2-yl) 2-[(2-cyanophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of (6-bromonaphthalen-2-yl) 2-[(2-cyanophenyl)sulfonyl-methylamino]acetate (CID 36704414) is (6-bromonaphthalen-2-yl) 2-[(2-cyanophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for (6-bromonaphthalen-2-yl) 2-[(2-cyanophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for (6-bromonaphthalen-2-yl) 2-[(2-cyanophenyl)sulfonyl-methylamino]acetate is CN(CC(=O)Oc1ccc2cc(Br)ccc2c1)S(=O)(=O)c1ccccc1C#N.
What is the InChIKey of (6-bromonaphthalen-2-yl) 2-[(2-cyanophenyl)sulfonyl-methylamino]acetate?
The InChIKey is KAGOALNKJHWLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O4S/c1-23(28(25,26)19-5-3-2-4-16(19)12-22)13-20(24)27-18-9-7-14-10-17(21)8-6-15(14)11-18/h2-11H,13H2,1H3.
What are the key properties of (6-bromonaphthalen-2-yl) 2-[(2-cyanophenyl)sulfonyl-methylamino]acetate?
(6-bromonaphthalen-2-yl) 2-[(2-cyanophenyl)sulfonyl-methylamino]acetate has a molecular weight of 459.32 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromonaphthalen-2-yl) 2-[(2-cyanophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 36704414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).